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CHEMDIV-ZINC06746771

 MMsINC code: MMs01009536
Type: Neutral
Formula: C18H22N4O
SMILES:   O=C(Nc1cc(ccc1)CC)C1CCCN(C1)c1nccnc1
InChI:   InChI=1/C18H22N4O/c1-2-14-5-3-7-16(11-14)21-18(23)15-6-4-10-22(13-15)17-12-19-8-9-20-17/h3,5,7-9,11-12,15H,2,4,6,10,13H2,1H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -2.4017  SlogP: 2.89407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314308  Sterimol/B1: 2.20879  Sterimol/B2: 3.58973  Sterimol/B3: 3.94427
  Sterimol/B4: 7.0845  Sterimol/L: 15.6593 
 
 Surface and Volume Properties
  Accessible surface: 580.827  Positive charged surface: 441.019  Negative charged surface: 139.808  Volume: 312
  Hydrophobic surface: 490.836  Hydrophilic surface: 89.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.