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PUBCHEM-ZINC00000192

 MMsINC code: MMs02625083
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1c2CCC(N(C)C)Cc2c2c1cccc2
InChI:   InChI=1/C14H18N2/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.14626  SlogP: 2.58674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387895  Sterimol/B1: 2.73241  Sterimol/B2: 3.2128  Sterimol/B3: 4.28591
  Sterimol/B4: 4.48164  Sterimol/L: 13.9252 
 
 Surface and Volume Properties
  Accessible surface: 438.523  Positive charged surface: 332.225  Negative charged surface: 100.84  Volume: 229.75
  Hydrophobic surface: 407.068  Hydrophilic surface: 31.455
 
 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


MMs02625084
PUBCHEM-ZINC00000192