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CHEMDIV-ZINC00715704

 MMsINC code: MMs00857924
Type: Neutral
Formula: C22H17N5
SMILES:   n1nc(-n2nnc3cc(C)c(cc23)C)c2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C22H17N5/c1-14-12-19-20(13-15(14)2)27(26-23-19)22-18-11-7-6-10-17(18)21(24-25-22)16-8-4-3-5-9-16/h3-13H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.413 g/mol  logS: -7.14137  SlogP: 4.64754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320676  Sterimol/B1: 3.2298  Sterimol/B2: 3.38618  Sterimol/B3: 4.71149
  Sterimol/B4: 6.68524  Sterimol/L: 17.4573 
 
 Surface and Volume Properties
  Accessible surface: 598.895  Positive charged surface: 292.262  Negative charged surface: 293.784  Volume: 339.5
  Hydrophobic surface: 511.269  Hydrophilic surface: 87.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.