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ENAMINE-ZINC03321207

 MMsINC code: MMs01370287
Type: Neutral
Formula: C21H23N3O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H23N3O/c1-21(2,3)18-15-19(24(23-18)17-12-8-5-9-13-17)22-20(25)14-16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -4.80021  SlogP: 4.35097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873839  Sterimol/B1: 2.21534  Sterimol/B2: 2.74639  Sterimol/B3: 5.2108
  Sterimol/B4: 10.6375  Sterimol/L: 15.3469 
 
 Surface and Volume Properties
  Accessible surface: 630.624  Positive charged surface: 374.612  Negative charged surface: 256.013  Volume: 344
  Hydrophobic surface: 546.992  Hydrophilic surface: 83.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.