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PUBCHEM-ZINC03729292

 MMsINC code: MMs03060294
Type: Neutral
Formula: C14H22N2O
SMILES:   O(CC)c1cc(ccc1)C(N1CCNCC1)C
InChI:   InChI=1/C14H22N2O/c1-3-17-14-6-4-5-13(11-14)12(2)16-9-7-15-8-10-16/h4-6,11-12,15H,3,7-10H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.87691  SlogP: 2.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962705  Sterimol/B1: 2.48907  Sterimol/B2: 4.36255  Sterimol/B3: 4.68435
  Sterimol/B4: 5.33277  Sterimol/L: 15.4623 
 
 Surface and Volume Properties
  Accessible surface: 490.016  Positive charged surface: 384.279  Negative charged surface: 105.738  Volume: 253.5
  Hydrophobic surface: 406.908  Hydrophilic surface: 83.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03060295
PUBCHEM-ZINC03729292