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CHEMBRIDGE-ZINC04990115

 MMsINC code: MMs00822403
Type: Neutral
Formula: C14H22N2
SMILES:   N1(CCN(CC1)CC)Cc1cc(ccc1)C
InChI:   InChI=1/C14H22N2/c1-3-15-7-9-16(10-8-15)12-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -2.10419  SlogP: 2.39892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121279  Sterimol/B1: 2.96725  Sterimol/B2: 3.14969  Sterimol/B3: 4.41329
  Sterimol/B4: 5.65088  Sterimol/L: 14.4003 
 
 Surface and Volume Properties
  Accessible surface: 475.518  Positive charged surface: 365.133  Negative charged surface: 110.385  Volume: 245
  Hydrophobic surface: 444.828  Hydrophilic surface: 30.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00822404
CHEMBRIDGE-ZINC04990115