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PUBCHEM-ZINC00224499

 MMsINC code: MMs02642194
Type: Neutral
Formula: C18H20N6O
SMILES:   O=C(Nc1cc2[nH]ncc2cc1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H20N6O/c25-18(21-15-5-4-14-12-20-22-16(14)11-15)13-23-7-9-24(10-8-23)17-3-1-2-6-19-17/h1-6,11-12H,7-10,13H2,(H,20,22)(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.399 g/mol  logS: -2.69129  SlogP: 1.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501266  Sterimol/B1: 2.54577  Sterimol/B2: 2.9261  Sterimol/B3: 4.46763
  Sterimol/B4: 6.22716  Sterimol/L: 18.8134 
 
 Surface and Volume Properties
  Accessible surface: 599.048  Positive charged surface: 439.311  Negative charged surface: 154.102  Volume: 320.125
  Hydrophobic surface: 478.705  Hydrophilic surface: 120.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02642195
PUBCHEM-ZINC00224499