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PUBCHEM-ZINC01653588

 MMsINC code: MMs02817880
Type: Neutral
Formula: C14H18N2O
SMILES:   Oc1c2ncccc2ccc1CN(CC)CC
InChI:   InChI=1/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.13734  SlogP: 3.0486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13191  Sterimol/B1: 2.20766  Sterimol/B2: 2.5368  Sterimol/B3: 5.2058
  Sterimol/B4: 5.64658  Sterimol/L: 13.1154 
 
 Surface and Volume Properties
  Accessible surface: 458.966  Positive charged surface: 326.833  Negative charged surface: 127.005  Volume: 243.5
  Hydrophobic surface: 364.213  Hydrophilic surface: 94.753
 
 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


MMs02817881
PUBCHEM-ZINC01653588