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PUBCHEM-ZINC05751986

 MMsINC code: MMs03371240
Type: Neutral
Formula: C14H15N
SMILES:   NCc1cc(ccc1)-c1cc(ccc1)C
InChI:   InChI=1/C14H15N/c1-11-4-2-6-13(8-11)14-7-3-5-12(9-14)10-15/h2-9H,10,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.281 g/mol  logS: -3.9501  SlogP: 3.38712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249421  Sterimol/B1: 2.58015  Sterimol/B2: 2.80748  Sterimol/B3: 3.98548
  Sterimol/B4: 5.62283  Sterimol/L: 13.4872 
 
 Surface and Volume Properties
  Accessible surface: 437.493  Positive charged surface: 256.311  Negative charged surface: 170.562  Volume: 217
  Hydrophobic surface: 364.894  Hydrophilic surface: 72.599
 
 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


MMs03371241
PUBCHEM-ZINC05751986