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CHEMDIV-ZINC04564876

 MMsINC code: MMs00937835
Type: Ionized
Formula: C23H26ClN4O2+
SMILES:   Clc1cc(NC(=O)c2c3c(cccc3)c(nc2)N2CC[NH+](CC2)CC)ccc1OC
InChI:   InChI=1/C23H25ClN4O2/c1-3-27-10-12-28(13-11-27)22-18-7-5-4-6-17(18)19(15-25-22)23(29)26-16-8-9-21(30-2)20(24)14-16/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.94 g/mol  logS: -5.3475  SlogP: 2.8739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435198  Sterimol/B1: 2.42692  Sterimol/B2: 2.70424  Sterimol/B3: 4.91733
  Sterimol/B4: 7.54325  Sterimol/L: 22.5637 
 
 Surface and Volume Properties
  Accessible surface: 718.999  Positive charged surface: 483.668  Negative charged surface: 225.033  Volume: 411.75
  Hydrophobic surface: 613.477  Hydrophilic surface: 105.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00937834
CHEMDIV-ZINC04564876