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PUBCHEM-ZINC03699532

 MMsINC code: MMs03047952
Type: Neutral
Formula: C17H19N
SMILES:   N1c2c(CC1c1ccccc1C)cccc2CC
InChI:   InChI=1/C17H19N/c1-3-13-8-6-9-14-11-16(18-17(13)14)15-10-5-4-7-12(15)2/h4-10,16,18H,3,11H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.346 g/mol  logS: -4.28272  SlogP: 4.36216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225329  Sterimol/B1: 2.16675  Sterimol/B2: 3.51486  Sterimol/B3: 5.28651
  Sterimol/B4: 6.00472  Sterimol/L: 12.7064 
 
 Surface and Volume Properties
  Accessible surface: 474.021  Positive charged surface: 298.718  Negative charged surface: 175.303  Volume: 261
  Hydrophobic surface: 432.394  Hydrophilic surface: 41.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.