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BACHEM-ZINC02561093

 MMsINC code: MMs00484175
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(N)Cc1ccccc1
InChI:   InChI=1/C20H22N4O2/c21-16(10-13-6-2-1-3-7-13)20(26)24-18(19(22)25)11-14-12-23-17-9-5-4-8-15(14)17/h1-9,12,16,18,23H,10-11,21H2,(H2,22,25)(H,24,26)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.68167  SlogP: 1.25044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124115  Sterimol/B1: 3.1081  Sterimol/B2: 4.64645  Sterimol/B3: 5.5945
  Sterimol/B4: 7.17393  Sterimol/L: 14.9807 
 
 Surface and Volume Properties
  Accessible surface: 601.27  Positive charged surface: 361.528  Negative charged surface: 237.06  Volume: 341.375
  Hydrophobic surface: 392.508  Hydrophilic surface: 208.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00484176
BACHEM-ZINC02561093