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NCID-ZINC01564633

 MMsINC code: MMs02226275
Type: Neutral
Formula: C14H22N2O
SMILES:   OC(CN1CCCC1)CNc1ccc(cc1)C
InChI:   InChI=1/C14H22N2O/c1-12-4-6-13(7-5-12)15-10-14(17)11-16-8-2-3-9-16/h4-7,14-15,17H,2-3,8-11H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.90299  SlogP: 1.86362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366061  Sterimol/B1: 2.8622  Sterimol/B2: 3.14551  Sterimol/B3: 4.06495
  Sterimol/B4: 4.48896  Sterimol/L: 16.8705 
 
 Surface and Volume Properties
  Accessible surface: 510.95  Positive charged surface: 373.499  Negative charged surface: 137.451  Volume: 254.625
  Hydrophobic surface: 450.845  Hydrophilic surface: 60.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02226276
NCID-ZINC01564633