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COMGENEX-ZINC04630727

 MMsINC code: MMs01152829
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(NCCc1ccccc1)c1cc(NC(=O)c2ccc(cc2)CC)ccc1N(C)C
InChI:   InChI=1/C26H29N3O2/c1-4-19-10-12-21(13-11-19)25(30)28-22-14-15-24(29(2)3)23(18-22)26(31)27-17-16-20-8-6-5-7-9-20/h5-15,18H,4,16-17H2,1-3H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.24692  SlogP: 4.53974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502963  Sterimol/B1: 2.71546  Sterimol/B2: 3.99188  Sterimol/B3: 4.54694
  Sterimol/B4: 10.1846  Sterimol/L: 19.1561 
 
 Surface and Volume Properties
  Accessible surface: 763.954  Positive charged surface: 510.575  Negative charged surface: 253.379  Volume: 428.625
  Hydrophobic surface: 676.038  Hydrophilic surface: 87.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.