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COMGENEX-ZINC04716964

MMsINC code: MMs01154645

Type: Neutral
Formula: C15H21N3O3
SMILES:   O=C(Nc1ccccc1)CNC(=O)CN(C(=O)C)CCC
InChI:   InChI=1/C15H21N3O3/c1-3-9-18(12(2)19)11-15(21)16-10-14(20)17-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,16,21)(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.3691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -2.36246  SlogP: 0.9998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440975  Sterimol/B1: 2.1651  Sterimol/B2: 2.90252  Sterimol/B3: 3.83604
  Sterimol/B4: 7.35733  Sterimol/L: 18.0044 
 
 Surface and Volume Properties
  Accessible surface: 577.966  Positive charged surface: 378.25  Negative charged surface: 199.716  Volume: 289.625
  Hydrophobic surface: 428.786  Hydrophilic surface: 149.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.