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CHEMDIV-ZINC04451466

 MMsINC code: MMs00935637
Type: Neutral
Formula: C15H18N2O
SMILES:   Oc1c2ncccc2c(cc1)CN1CCCCC1
InChI:   InChI=1/C15H18N2O/c18-14-7-6-12(11-17-9-2-1-3-10-17)13-5-4-8-16-15(13)14/h4-8,18H,1-3,9-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.23707  SlogP: 3.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153526  Sterimol/B1: 2.54082  Sterimol/B2: 3.45899  Sterimol/B3: 3.85053
  Sterimol/B4: 7.45922  Sterimol/L: 12.3076 
 
 Surface and Volume Properties
  Accessible surface: 466.938  Positive charged surface: 346.273  Negative charged surface: 116.766  Volume: 246.375
  Hydrophobic surface: 392.519  Hydrophilic surface: 74.419
 
 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


MMs00935638
CHEMDIV-ZINC04451466