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CHEMBRIDGE-ZINC00293974

 MMsINC code: MMs00602700
Type: Neutral
Formula: C13H20N2O
SMILES:   O(C)c1ccc(cc1)CN1CCN(CC1)C
InChI:   InChI=1/C13H20N2O/c1-14-7-9-15(10-8-14)11-12-3-5-13(16-2)6-4-12/h3-6H,7-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.35344  SlogP: 1.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828416  Sterimol/B1: 2.51126  Sterimol/B2: 3.09568  Sterimol/B3: 3.90604
  Sterimol/B4: 5.70267  Sterimol/L: 15.0115 
 
 Surface and Volume Properties
  Accessible surface: 461.634  Positive charged surface: 390.556  Negative charged surface: 71.0778  Volume: 237.75
  Hydrophobic surface: 441.185  Hydrophilic surface: 20.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00602701
CHEMBRIDGE-ZINC00293974