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PUBCHEM-ZINC05934221

 MMsINC code: MMs03452031
Type: Neutral
Formula: C15H18N2
SMILES:   NC(CC(N)c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H18N2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10,14-15H,11,16-17H2/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -2.71083  SlogP: 2.9675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141564  Sterimol/B1: 2.86715  Sterimol/B2: 2.98777  Sterimol/B3: 4.48274
  Sterimol/B4: 5.11344  Sterimol/L: 14.1836 
 
 Surface and Volume Properties
  Accessible surface: 472.845  Positive charged surface: 285.474  Negative charged surface: 187.371  Volume: 246.125
  Hydrophobic surface: 395.719  Hydrophilic surface: 77.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03452032
PUBCHEM-ZINC05934221