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ASINEX-ZINC00930774

 MMsINC code: MMs00224584
Type: Neutral
Formula: C15H16N2O2
SMILES:   OC(=O)c1cccnc1Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C15H16N2O2/c1-10(2)11-5-7-12(8-6-11)17-14-13(15(18)19)4-3-9-16-14/h3-10H,1-2H3,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.53208  SlogP: 3.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427195  Sterimol/B1: 2.20375  Sterimol/B2: 4.4269  Sterimol/B3: 4.74865
  Sterimol/B4: 4.8547  Sterimol/L: 14.6041 
 
 Surface and Volume Properties
  Accessible surface: 492.632  Positive charged surface: 322.467  Negative charged surface: 170.165  Volume: 254.375
  Hydrophobic surface: 345.337  Hydrophilic surface: 147.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00224585
ASINEX-ZINC00930774