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ASINEX-ZINC01335537

 MMsINC code: MMs00238528
Type: Ionized
Formula: C24H26N7O+
SMILES:   Oc1ccc(N2CC[NH+](CC2)C(c2cccnc2)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C24H25N7O/c32-22-10-8-21(9-11-22)29-13-15-30(16-14-29)23(20-7-4-12-25-17-20)24-26-27-28-31(24)18-19-5-2-1-3-6-19/h1-12,17,23,32H,13-16,18H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.52 g/mol  logS: -2.69465  SlogP: 1.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18695  Sterimol/B1: 2.25175  Sterimol/B2: 3.44072  Sterimol/B3: 6.49066
  Sterimol/B4: 10.6377  Sterimol/L: 15.6162 
 
 Surface and Volume Properties
  Accessible surface: 672.041  Positive charged surface: 424.937  Negative charged surface: 214.369  Volume: 421.75
  Hydrophobic surface: 546.729  Hydrophilic surface: 125.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00238527
ASINEX-ZINC01335537