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MAYBRIDGE-ZINC05177656

 MMsINC code: MMs02175423
Type: Neutral
Formula: C14H22N2O2
SMILES:   O1CCN(CC1)CCOc1cc(ccc1)CNC
InChI:   InChI=1/C14H22N2O2/c1-15-12-13-3-2-4-14(11-13)18-10-7-16-5-8-17-9-6-16/h2-4,11,15H,5-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.36513  SlogP: 1.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827628  Sterimol/B1: 2.20702  Sterimol/B2: 3.78094  Sterimol/B3: 4.07012
  Sterimol/B4: 7.20003  Sterimol/L: 14.9497 
 
 Surface and Volume Properties
  Accessible surface: 521.813  Positive charged surface: 434.962  Negative charged surface: 86.8514  Volume: 263.75
  Hydrophobic surface: 474.496  Hydrophilic surface: 47.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02175424
MAYBRIDGE-ZINC05177656