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PUBCHEM-ZINC04978469

 MMsINC code: MMs03187360
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7474 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: 0.159001  Sterimol/B1: 2.13874  Sterimol/B2: 2.47915  Sterimol/B3: 4.5397
  Sterimol/B4: 6.16221  Sterimol/L: 13.4958 
 
 Surface and Volume Properties
  Accessible surface: 467.904  Positive charged surface: 342.51  Negative charged surface: 125.394  Volume: 252.25
  Hydrophobic surface: 439.937  Hydrophilic surface: 27.967
 
 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


MMs03187361
PUBCHEM-ZINC04978469