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PUBCHEM-ZINC05763243

 MMsINC code: MMs03376537
Type: Neutral
Formula: C15H18N2
SMILES:   NCc1cc(ccc1)-c1cc(ccc1)CCN
InChI:   InChI=1/C15H18N2/c16-8-7-12-3-1-5-14(9-12)15-6-2-4-13(10-15)11-17/h1-6,9-10H,7-8,11,16-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4002 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: 0.0444503  Sterimol/B1: 2.31648  Sterimol/B2: 2.56307  Sterimol/B3: 3.66801
  Sterimol/B4: 7.60044  Sterimol/L: 15.1075 
 
 Surface and Volume Properties
  Accessible surface: 488.747  Positive charged surface: 319.446  Negative charged surface: 158.23  Volume: 245.5
  Hydrophobic surface: 348.273  Hydrophilic surface: 140.474
 
 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


MMs03376538
PUBCHEM-ZINC05763243