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ENAMINE-ZINC02648106

 MMsINC code: MMs01273545
Type: Neutral
Formula: C28H29N3O3
SMILES:   O=C1N(CC(=O)c2cc(n(CC=C)c2C)C)C(=O)NC1(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C28H29N3O3/c1-4-15-30-20(2)16-24(21(30)3)25(32)19-31-26(33)28(29-27(31)34,17-22-11-7-5-8-12-22)18-23-13-9-6-10-14-23/h4-14,16H,1,15,17-19H2,2-3H3,(H,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.558 g/mol  logS: -5.25272  SlogP: 4.51598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810166  Sterimol/B1: 2.71319  Sterimol/B2: 3.69622  Sterimol/B3: 4.28519
  Sterimol/B4: 9.71114  Sterimol/L: 16.8428 
 
 Surface and Volume Properties
  Accessible surface: 705.107  Positive charged surface: 415.668  Negative charged surface: 289.439  Volume: 455.25
  Hydrophobic surface: 580.37  Hydrophilic surface: 124.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.