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PUBCHEM-ZINC04978474

 MMsINC code: MMs03187363
Type: Neutral
Formula: C15H22N2
SMILES:   N12CC(NC(C)c3ccccc3)C(CC1)CC2
InChI:   InChI=1/C15H22N2/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17/h2-6,12,14-16H,7-11H2,1H3/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.355 g/mol  logS: -2.12803  SlogP: 2.5269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152983  Sterimol/B1: 2.14308  Sterimol/B2: 2.46893  Sterimol/B3: 4.55227
  Sterimol/B4: 6.15065  Sterimol/L: 13.4961 
 
 Surface and Volume Properties
  Accessible surface: 466.432  Positive charged surface: 344.956  Negative charged surface: 121.476  Volume: 252.625
  Hydrophobic surface: 440.097  Hydrophilic surface: 26.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03187364
PUBCHEM-ZINC04978474