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CHEMBLOCK-ZINC04776606

 MMsINC code: MMs00579146
Type: Ionized
Formula: C15H19N2O2+
SMILES:   o1nc(cc1C[NH+]1CCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C15H18N2O2/c1-18-13-6-4-12(5-7-13)15-10-14(19-16-15)11-17-8-2-3-9-17/h4-7,10H,2-3,8-9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -3.02915  SlogP: 1.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453702  Sterimol/B1: 2.67909  Sterimol/B2: 3.45188  Sterimol/B3: 3.69766
  Sterimol/B4: 5.04504  Sterimol/L: 17.9656 
 
 Surface and Volume Properties
  Accessible surface: 526.06  Positive charged surface: 384.009  Negative charged surface: 142.051  Volume: 265.5
  Hydrophobic surface: 459.992  Hydrophilic surface: 66.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00579145
CHEMBLOCK-ZINC04776606