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PUBCHEM-ZINC02040355

 MMsINC code: MMs02862696
Type: Neutral
Formula: C15H22N2O
SMILES:   OCCN(C(C)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H22N2O/c1-12(2)17(9-10-18)8-7-13-11-16-15-6-4-3-5-14(13)15/h3-6,11-12,16,18H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -2.05958  SlogP: 2.41307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993133  Sterimol/B1: 2.2406  Sterimol/B2: 3.14909  Sterimol/B3: 4.68272
  Sterimol/B4: 6.21666  Sterimol/L: 13.126 
 
 Surface and Volume Properties
  Accessible surface: 496.598  Positive charged surface: 341.855  Negative charged surface: 150.465  Volume: 264.75
  Hydrophobic surface: 363.47  Hydrophilic surface: 133.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02862697
PUBCHEM-ZINC02040355