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ENAMINE-ZINC02621561

 MMsINC code: MMs01255711
Type: Neutral
Formula: C36H35N3O5
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)CN1C(=O)C(NC1=O)(c1ccc(cc1)C)c1ccc
(cc1)C)C2c1ccccc1
InChI:   InChI=1/C36H35N3O5/c1-23-10-14-27(15-11-23)36(28-16-12-24(2)13-17-28)34(41)39(35(42)37-36)22-32(40)38-19-18-26-20-30(43-3)31(44-4)21-29(26)33(38)25-8-6-5-7-9-25/h5-17,20-21,33H,18-19,22H2,1-4H3,(H,37,42)/t33-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 589.692 g/mol  logS: -8.40514  SlogP: 5.69731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110603  Sterimol/B1: 2.21793  Sterimol/B2: 3.48121  Sterimol/B3: 6.39173
  Sterimol/B4: 10.4972  Sterimol/L: 20.2151 
 
 Surface and Volume Properties
  Accessible surface: 882.842  Positive charged surface: 605.106  Negative charged surface: 277.736  Volume: 568.25
  Hydrophobic surface: 788.691  Hydrophilic surface: 94.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.