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CHEMDIV-ZINC01445824

 MMsINC code: MMs00865838
Type: Neutral
Formula: C28H26ClN8+
SMILES:   Clc1cc(N2CCN(CC2)c2nc(nc(n2)-n2cc[nH+]c2)N(c2ccccc2)c2ccccc2
)ccc1
InChI:   InChI=1/C28H25ClN8/c29-22-8-7-13-25(20-22)34-16-18-35(19-17-34)26-31-27(36-15-14-30-21-36)33-28(32-26)37(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-15,20-21H,16-19H2/p+1

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Potential Energy
Epot(MMFF94)=60.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.025 g/mol  logS: -8.66054  SlogP: 4.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574216  Sterimol/B1: 2.94005  Sterimol/B2: 5.20963  Sterimol/B3: 7.29715
  Sterimol/B4: 8.32169  Sterimol/L: 20.1993 
 
 Surface and Volume Properties
  Accessible surface: 818.742  Positive charged surface: 544.11  Negative charged surface: 274.631  Volume: 486.5
  Hydrophobic surface: 661.679  Hydrophilic surface: 157.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00865839
CHEMDIV-ZINC01445824