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COMGENEX-ZINC06711123

 MMsINC code: MMs01191253
Type: Neutral
Formula: C19H27N3O3
SMILES:   O1CC(N(C(=O)CCC)C12CCCCC2)C(=O)NCc1cccnc1
InChI:   InChI=1/C19H27N3O3/c1-2-7-17(23)22-16(14-25-19(22)9-4-3-5-10-19)18(24)21-13-15-8-6-11-20-12-15/h6,8,11-12,16H,2-5,7,9-10,13-14H2,1H3,(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -2.88238  SlogP: 2.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808543  Sterimol/B1: 2.46565  Sterimol/B2: 3.4991  Sterimol/B3: 3.99466
  Sterimol/B4: 8.95747  Sterimol/L: 16.5891 
 
 Surface and Volume Properties
  Accessible surface: 592.976  Positive charged surface: 451.265  Negative charged surface: 141.711  Volume: 337.75
  Hydrophobic surface: 511.879  Hydrophilic surface: 81.097
 
 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.