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CHEMDIV-ZINC00139810

 MMsINC code: MMs00834515
Type: Neutral
Formula: C17H22N2O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN1CCCCC1)C
InChI:   InChI=1/C17H22N2O/c1-12-6-7-16-14(10-12)17(20)15(13(2)18-16)11-19-8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.02438  SlogP: 3.80954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825197  Sterimol/B1: 2.48616  Sterimol/B2: 3.5335  Sterimol/B3: 3.65197
  Sterimol/B4: 7.42315  Sterimol/L: 15.0442 
 
 Surface and Volume Properties
  Accessible surface: 511.31  Positive charged surface: 358.824  Negative charged surface: 147.737  Volume: 281.25
  Hydrophobic surface: 463.547  Hydrophilic surface: 47.763
 
 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


MMs00834516
CHEMDIV-ZINC00139810