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CHEMDIV-ZINC06781725

 MMsINC code: MMs01021972
Type: Neutral
Formula: C21H23N3O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H23N3O2/c1-15-7-8-16(2)19(13-15)23-9-11-24(12-10-23)21(25)14-18-17-5-3-4-6-20(17)26-22-18/h3-8,13H,9-12,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.63742  SlogP: 3.33591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494795  Sterimol/B1: 1.969  Sterimol/B2: 3.42676  Sterimol/B3: 3.90142
  Sterimol/B4: 7.75256  Sterimol/L: 17.7476 
 
 Surface and Volume Properties
  Accessible surface: 617.893  Positive charged surface: 388.278  Negative charged surface: 226.511  Volume: 348.875
  Hydrophobic surface: 557.074  Hydrophilic surface: 60.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.