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KEYORGANICS-ZINC04023734

 MMsINC code: MMs02116413
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C1N(C(C(CC1)C(=O)n1ccnc1)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H25N3O2/c25-19-12-11-18(21(26)23-14-13-22-15-23)20(16-7-3-1-4-8-16)24(19)17-9-5-2-6-10-17/h1,3-4,7-8,13-15,17-18,20H,2,5-6,9-12H2/t18-,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -3.56505  SlogP: 3.9314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22841  Sterimol/B1: 2.53826  Sterimol/B2: 4.10042  Sterimol/B3: 4.62087
  Sterimol/B4: 9.3301  Sterimol/L: 14.5448 
 
 Surface and Volume Properties
  Accessible surface: 560.749  Positive charged surface: 401.852  Negative charged surface: 158.897  Volume: 344.25
  Hydrophobic surface: 499.402  Hydrophilic surface: 61.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.