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CHEMBRIDGE-ZINC04725581

 MMsINC code: MMs00780838
Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(CC)c1ccccc1C[NH+]1CCC(CC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H30N2O2/c1-3-27-22-12-8-7-11-21(22)17-25-15-13-20(14-16-25)23(26)24-18(2)19-9-5-4-6-10-19/h4-12,18,20H,3,13-17H2,1-2H3,(H,24,26)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -4.18607  SlogP: 3.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107596  Sterimol/B1: 2.42986  Sterimol/B2: 3.85451  Sterimol/B3: 4.73209
  Sterimol/B4: 8.42294  Sterimol/L: 18.1328 
 
 Surface and Volume Properties
  Accessible surface: 675.374  Positive charged surface: 461.68  Negative charged surface: 213.694  Volume: 393.375
  Hydrophobic surface: 593.98  Hydrophilic surface: 81.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00780837
CHEMBRIDGE-ZINC04725581