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PUBCHEM-ZINC06020409

 MMsINC code: MMs03495488
Type: Neutral
Formula: C17H21N
SMILES:   N(C(CC(c1ccccc1)c1ccccc1)C)C
InChI:   InChI=1/C17H21N/c1-14(18-2)13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.362 g/mol  logS: -3.35829  SlogP: 3.8165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27185  Sterimol/B1: 2.42857  Sterimol/B2: 2.54082  Sterimol/B3: 5.40481
  Sterimol/B4: 7.94408  Sterimol/L: 13.3198 
 
 Surface and Volume Properties
  Accessible surface: 496.704  Positive charged surface: 322.417  Negative charged surface: 174.287  Volume: 269.375
  Hydrophobic surface: 455.412  Hydrophilic surface: 41.292
 
 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


MMs03495489
PUBCHEM-ZINC06020409