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CHEMBRIDGE-ZINC04834132

 MMsINC code: MMs00796123
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C1C(=CC(=N\N=C(/NC)\c2ccccc2)C=C1C(C)C)C(C)C
InChI:   InChI=1/C20H25N3O/c1-13(2)17-11-16(12-18(14(3)4)19(17)24)22-23-20(21-5)15-9-7-6-8-10-15/h6-14H,1-5H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -5.75043  SlogP: 3.7561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050712  Sterimol/B1: 2.3756  Sterimol/B2: 4.11223  Sterimol/B3: 4.87354
  Sterimol/B4: 7.35341  Sterimol/L: 16.327 
 
 Surface and Volume Properties
  Accessible surface: 614.826  Positive charged surface: 411.623  Negative charged surface: 203.203  Volume: 339.125
  Hydrophobic surface: 489.543  Hydrophilic surface: 125.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.