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CHEMDIV-ZINC06796413

 MMsINC code: MMs01025373
Type: Ionized
Formula: C23H31N4O3+
SMILES:   O1c2cccnc2N(CC(=O)NCC[NH+](CCCC)CC)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H30N4O3/c1-3-5-15-26(4-2)16-14-24-20(28)17-27-22-19(12-9-13-25-22)30-21(23(27)29)18-10-7-6-8-11-18/h6-13,21H,3-5,14-17H2,1-2H3,(H,24,28)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -3.9187  SlogP: 1.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107113  Sterimol/B1: 3.0825  Sterimol/B2: 3.14883  Sterimol/B3: 6.68046
  Sterimol/B4: 8.27753  Sterimol/L: 19.5021 
 
 Surface and Volume Properties
  Accessible surface: 755.256  Positive charged surface: 535.341  Negative charged surface: 219.915  Volume: 420.75
  Hydrophobic surface: 611.003  Hydrophilic surface: 144.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs01025372
CHEMDIV-ZINC06796413