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PUBCHEM-ZINC05650385

 MMsINC code: MMs03336625
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)C1N(CCC1)CC
InChI:   InChI=1/C14H18N2/c1-2-16-9-5-8-14(16)12-10-15-13-7-4-3-6-11(12)13/h3-4,6-7,10,14-15H,2,5,8-9H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.42582  SlogP: 3.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187875  Sterimol/B1: 2.12532  Sterimol/B2: 2.37977  Sterimol/B3: 4.47712
  Sterimol/B4: 6.53331  Sterimol/L: 12.416 
 
 Surface and Volume Properties
  Accessible surface: 433.07  Positive charged surface: 297.242  Negative charged surface: 133.265  Volume: 227.125
  Hydrophobic surface: 366.345  Hydrophilic surface: 66.725
 
 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


MMs03336626
PUBCHEM-ZINC05650385