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PUBCHEM-ZINC04951187

 MMsINC code: MMs03185745
Type: Neutral
Formula: C18H20N4
SMILES:   n1cnc2n(ncc2c1C1CC(CCC1)C)-c1ccccc1
InChI:   InChI=1/C18H20N4/c1-13-6-5-7-14(10-13)17-16-11-21-22(18(16)20-12-19-17)15-8-3-2-4-9-15/h2-4,8-9,11-14H,5-7,10H2,1H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -5.7286  SlogP: 4.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700424  Sterimol/B1: 2.40868  Sterimol/B2: 3.02702  Sterimol/B3: 4.95158
  Sterimol/B4: 5.24544  Sterimol/L: 16.9181 
 
 Surface and Volume Properties
  Accessible surface: 545.456  Positive charged surface: 384.998  Negative charged surface: 156.311  Volume: 296.25
  Hydrophobic surface: 469.581  Hydrophilic surface: 75.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.