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PUBCHEM-ZINC05678736

 MMsINC code: MMs03345113
Type: Neutral
Formula: C15H17N
SMILES:   NCc1cc(ccc1)-c1cc(ccc1)CC
InChI:   InChI=1/C15H17N/c1-2-12-5-3-7-14(9-12)15-8-4-6-13(10-15)11-16/h3-10H,2,11,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.308 g/mol  logS: -4.46532  SlogP: 3.64107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438304  Sterimol/B1: 2.20547  Sterimol/B2: 3.47063  Sterimol/B3: 4.01801
  Sterimol/B4: 5.82677  Sterimol/L: 14.0588 
 
 Surface and Volume Properties
  Accessible surface: 462.983  Positive charged surface: 285.654  Negative charged surface: 166.972  Volume: 234.375
  Hydrophobic surface: 368.708  Hydrophilic surface: 94.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03345114
PUBCHEM-ZINC05678736