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CHEMDIV-ZINC04035146

 MMsINC code: MMs00923564
Type: Ionized
Formula: C24H34N3O2+
SMILES:   o1c(nc(C[NH+]2CC(CCC2)C(=O)NC2CCCCC2)c1C)-c1cc(ccc1)C
InChI:   InChI=1/C24H33N3O2/c1-17-8-6-9-19(14-17)24-26-22(18(2)29-24)16-27-13-7-10-20(15-27)23(28)25-21-11-4-3-5-12-21/h6,8-9,14,20-21H,3-5,7,10-13,15-16H2,1-2H3,(H,25,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -5.62493  SlogP: 3.46864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631738  Sterimol/B1: 3.45326  Sterimol/B2: 3.97751  Sterimol/B3: 5.38911
  Sterimol/B4: 8.38862  Sterimol/L: 20.8158 
 
 Surface and Volume Properties
  Accessible surface: 743.491  Positive charged surface: 545.869  Negative charged surface: 197.622  Volume: 415.125
  Hydrophobic surface: 682.402  Hydrophilic surface: 61.089
 
 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:


MMs00923563
CHEMDIV-ZINC04035146