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CHEMBRIDGE-ZINC04990121

 MMsINC code: MMs00822414
Type: Ionized
Formula: C15H26N2O2+2
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CC[NH+](CC1)CC
InChI:   InChI=1/C15H24N2O2/c1-4-16-7-9-17(10-8-16)12-13-5-6-14(18-2)11-15(13)19-3/h5-6,11H,4,7-10,12H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.385 g/mol  logS: -1.68225  SlogP: -0.7265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113295  Sterimol/B1: 2.2255  Sterimol/B2: 4.72274  Sterimol/B3: 4.76478
  Sterimol/B4: 5.22202  Sterimol/L: 16.4844 
 
 Surface and Volume Properties
  Accessible surface: 540.645  Positive charged surface: 469.086  Negative charged surface: 71.5592  Volume: 286.875
  Hydrophobic surface: 464.788  Hydrophilic surface: 75.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00822413
CHEMBRIDGE-ZINC04990121