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PUBCHEM-ZINC02020807

 MMsINC code: MMs02856126
Type: Neutral
Formula: C16H22N2O
SMILES:   o1c2CCC(Cc2c2c1ccnc2)CCCN(C)C
InChI:   InChI=1/C16H22N2O/c1-18(2)9-3-4-12-5-6-15-13(10-12)14-11-17-8-7-16(14)19-15/h7-8,11-12H,3-6,9-10H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.365 g/mol  logS: -2.83687  SlogP: 3.27444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045812  Sterimol/B1: 1.969  Sterimol/B2: 4.05273  Sterimol/B3: 4.56244
  Sterimol/B4: 4.78785  Sterimol/L: 17.5589 
 
 Surface and Volume Properties
  Accessible surface: 516.907  Positive charged surface: 439.006  Negative charged surface: 72.4529  Volume: 273.25
  Hydrophobic surface: 485.942  Hydrophilic surface: 30.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02856127
PUBCHEM-ZINC02020807