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PUBCHEM-ZINC05782118

 MMsINC code: MMs03383782
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1cc(c2cc(ccc12)C)C1N(CCC1)C
InChI:   InChI=1/C14H18N2/c1-10-5-6-13-11(8-10)12(9-15-13)14-4-3-7-16(14)2/h5-6,8-9,14-15H,3-4,7H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.57253  SlogP: 3.33852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121688  Sterimol/B1: 2.3229  Sterimol/B2: 3.8798  Sterimol/B3: 3.95443
  Sterimol/B4: 6.82384  Sterimol/L: 12.631 
 
 Surface and Volume Properties
  Accessible surface: 451.024  Positive charged surface: 325.321  Negative charged surface: 121.481  Volume: 230.5
  Hydrophobic surface: 406.011  Hydrophilic surface: 45.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03383783
PUBCHEM-ZINC05782118