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PUBCHEM-ZINC03705467

 MMsINC code: MMs03051275
Type: Neutral
Formula: C14H15N
SMILES:   NC(C)c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C14H15N/c1-9(15)12-8-7-11-6-5-10-3-2-4-13(12)14(10)11/h2-4,7-9H,5-6,15H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.281 g/mol  logS: -4.10069  SlogP: 3.05354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673603  Sterimol/B1: 2.12324  Sterimol/B2: 3.99388  Sterimol/B3: 4.68885
  Sterimol/B4: 5.32529  Sterimol/L: 11.378 
 
 Surface and Volume Properties
  Accessible surface: 410.223  Positive charged surface: 255.089  Negative charged surface: 144.63  Volume: 209.25
  Hydrophobic surface: 336.568  Hydrophilic surface: 73.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03051276
PUBCHEM-ZINC03705467