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CHEMBRIDGE-ZINC04988629

 MMsINC code: MMs00820777
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(C)c1cc(O)c(cc1)CN1CCN(CC1)CC
InChI:   InChI=1/C14H22N2O2/c1-3-15-6-8-16(9-7-15)11-12-4-5-13(18-2)10-14(12)17/h4-5,10,17H,3,6-9,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.3187  SlogP: 1.8047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102367  Sterimol/B1: 2.21649  Sterimol/B2: 3.37288  Sterimol/B3: 4.56526
  Sterimol/B4: 6.20806  Sterimol/L: 15.6027 
 
 Surface and Volume Properties
  Accessible surface: 497.304  Positive charged surface: 405.627  Negative charged surface: 91.6772  Volume: 257.25
  Hydrophobic surface: 423.957  Hydrophilic surface: 73.347
 
 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


MMs00820778
CHEMBRIDGE-ZINC04988629