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ENAMINE-ZINC03519375

 MMsINC code: MMs01487966
Type: Neutral
Formula: C21H21N3O2
SMILES:   O(CC(=O)NC1CCCc2c1cccc2)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C21H21N3O2/c1-14-22-19-11-5-4-10-17(19)21(23-14)26-13-20(25)24-18-12-6-8-15-7-2-3-9-16(15)18/h2-5,7,9-11,18H,6,8,12-13H2,1H3,(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -5.32968  SlogP: 3.60629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792039  Sterimol/B1: 2.17517  Sterimol/B2: 2.91448  Sterimol/B3: 5.18888
  Sterimol/B4: 8.23271  Sterimol/L: 17.2961 
 
 Surface and Volume Properties
  Accessible surface: 626.112  Positive charged surface: 403.382  Negative charged surface: 217.419  Volume: 339.125
  Hydrophobic surface: 546.43  Hydrophilic surface: 79.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.