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PUBCHEM-ZINC02037190

 MMsINC code: MMs02861735
Type: Neutral
Formula: C17H19N
SMILES:   N(C)(C)C1CC(c2c1cccc2)c1ccccc1
InChI:   InChI=1/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.346 g/mol  logS: -3.28443  SlogP: 3.9204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166789  Sterimol/B1: 2.90768  Sterimol/B2: 3.14483  Sterimol/B3: 3.65509
  Sterimol/B4: 6.35878  Sterimol/L: 13.2634 
 
 Surface and Volume Properties
  Accessible surface: 459.259  Positive charged surface: 317.893  Negative charged surface: 141.366  Volume: 257.25
  Hydrophobic surface: 454.255  Hydrophilic surface: 5.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02861736
PUBCHEM-ZINC02037190