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CHEMBRIDGE-ZINC01061980

 MMsINC code: MMs00656172
Type: Neutral
Formula: C20H22N4O
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CN1CCCC1)c1ccccc1
InChI:   InChI=1/C20H22N4O/c1-23-18-10-9-16(21-20(25)15-7-3-2-4-8-15)13-17(18)22-19(23)14-24-11-5-6-12-24/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -3.92423  SlogP: 4.047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320259  Sterimol/B1: 2.37233  Sterimol/B2: 3.66005  Sterimol/B3: 4.02626
  Sterimol/B4: 6.63362  Sterimol/L: 20.0987 
 
 Surface and Volume Properties
  Accessible surface: 607.675  Positive charged surface: 408.956  Negative charged surface: 198.718  Volume: 335.25
  Hydrophobic surface: 534.42  Hydrophilic surface: 73.255
 
 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


MMs00656173
CHEMBRIDGE-ZINC01061980