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PUBCHEM-ZINC05763206

 MMsINC code: MMs03376466
Type: Neutral
Formula: C15H18N2
SMILES:   NCc1ccc(cc1)-c1cc(ccc1)CCN
InChI:   InChI=1/C15H18N2/c16-9-8-12-2-1-3-15(10-12)14-6-4-13(11-17)5-7-14/h1-7,10H,8-9,11,16-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -3.20257  SlogP: 2.57987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326514  Sterimol/B1: 2.53042  Sterimol/B2: 2.76289  Sterimol/B3: 2.77629
  Sterimol/B4: 6.80003  Sterimol/L: 15.4389 
 
 Surface and Volume Properties
  Accessible surface: 487.856  Positive charged surface: 316.604  Negative charged surface: 160.181  Volume: 245.375
  Hydrophobic surface: 348.42  Hydrophilic surface: 139.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03376467
PUBCHEM-ZINC05763206