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IBS-ZINC02425680

 MMsINC code: MMs01860013
Type: Neutral
Formula: C21H31ClN5+
SMILES:   Clc1cc2c3ncnc(NCCC[NH+](CCCC)CCCC)c3[nH]c2cc1
InChI:   InChI=1/C21H30ClN5/c1-3-5-11-27(12-6-4-2)13-7-10-23-21-20-19(24-15-25-21)17-14-16(22)8-9-18(17)26-20/h8-9,14-15,26H,3-7,10-13H2,1-2H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.967 g/mol  logS: -5.3988  SlogP: 4.0516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631112  Sterimol/B1: 2.52846  Sterimol/B2: 3.39877  Sterimol/B3: 5.58276
  Sterimol/B4: 8.70854  Sterimol/L: 22.6403 
 
 Surface and Volume Properties
  Accessible surface: 736.66  Positive charged surface: 508.69  Negative charged surface: 222.198  Volume: 400.5
  Hydrophobic surface: 568.172  Hydrophilic surface: 168.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01860014
IBS-ZINC02425680