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ENAMINE-ZINC03324847

 MMsINC code: MMs01372464
Type: Neutral
Formula: C34H29N3O4
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC(C(=O)Nc1cc2c3c(n(c2cc1
)CC)cccc3)C)=O
InChI:   InChI=1/C34H29N3O4/c1-4-37-31-12-8-6-10-26(31)27-19-23(15-18-32(27)37)35-33(38)21(2)41-34(39)28-20-30(22-13-16-24(40-3)17-14-22)36-29-11-7-5-9-25(28)29/h5-21H,4H2,1-3H3,(H,35,38)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.623 g/mol  logS: -9.48215  SlogP: 7.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271647  Sterimol/B1: 3.29326  Sterimol/B2: 4.59042  Sterimol/B3: 5.76929
  Sterimol/B4: 10.1002  Sterimol/L: 21.6199 
 
 Surface and Volume Properties
  Accessible surface: 897.275  Positive charged surface: 525.757  Negative charged surface: 349.905  Volume: 527.125
  Hydrophobic surface: 763.398  Hydrophilic surface: 133.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.