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ENAMINE-ZINC04468971

 MMsINC code: MMs01539500
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(CC)c1ccc(cc1)CN(C(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1)C
InChI:   InChI=1/C24H27N3O4/c1-3-31-19-12-10-17(11-13-19)15-26(2)21(28)16-27-22(29)24(25-23(27)30)14-6-8-18-7-4-5-9-20(18)24/h4-5,7,9-13H,3,6,8,14-16H2,1-2H3,(H,25,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.91532  SlogP: 3.40517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123132  Sterimol/B1: 2.33341  Sterimol/B2: 3.63127  Sterimol/B3: 6.14277
  Sterimol/B4: 9.45222  Sterimol/L: 16.9727 
 
 Surface and Volume Properties
  Accessible surface: 693.191  Positive charged surface: 469.355  Negative charged surface: 223.836  Volume: 407
  Hydrophobic surface: 556.655  Hydrophilic surface: 136.536
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.