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CHEMBRIDGE-ZINC02342971

 MMsINC code: MMs00707742
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1cc(cc(c1)C)C)NCc1ccccc1
InChI:   InChI=1/C20H22N4O2/c1-13-8-14(2)10-16(9-13)22-19(26)17-11-18(25)24-20(23-17)21-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,22,26)(H2,21,23,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.82934  SlogP: 2.54264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856332  Sterimol/B1: 2.44639  Sterimol/B2: 4.15355  Sterimol/B3: 5.99439
  Sterimol/B4: 6.83163  Sterimol/L: 19.0692 
 
 Surface and Volume Properties
  Accessible surface: 654.584  Positive charged surface: 409.129  Negative charged surface: 245.456  Volume: 346.625
  Hydrophobic surface: 507.564  Hydrophilic surface: 147.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.