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CHEMBLOCK-ZINC04737113

 MMsINC code: MMs00575212
Type: Ionized
Formula: C17H23N2O+
SMILES:   O=C(C[NH+]1CCC(CC1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-7-9-19(10-8-12)11-16(20)17-13(2)18-15-6-4-3-5-14(15)17/h3-6,12,18H,7-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -3.43595  SlogP: 1.97382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501828  Sterimol/B1: 2.13663  Sterimol/B2: 2.96074  Sterimol/B3: 3.77893
  Sterimol/B4: 8.48584  Sterimol/L: 15.9618 
 
 Surface and Volume Properties
  Accessible surface: 530.847  Positive charged surface: 371.695  Negative charged surface: 154.021  Volume: 288
  Hydrophobic surface: 448.07  Hydrophilic surface: 82.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00575211
CHEMBLOCK-ZINC04737113