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IBS-ZINC02425680

 MMsINC code: MMs01860014
Type: Tautomer
Formula: C21H30ClN5
SMILES:   Clc1cc2c3ncnc(NCCCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.959 g/mol  logS: -5.42319  SlogP: 5.4687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552952  Sterimol/B1: 2.46345  Sterimol/B2: 4.05105  Sterimol/B3: 4.34596
  Sterimol/B4: 10.3724  Sterimol/L: 20.4863 
 
 Surface and Volume Properties
  Accessible surface: 744.308  Positive charged surface: 509.952  Negative charged surface: 228.112  Volume: 393.125
  Hydrophobic surface: 593.289  Hydrophilic surface: 151.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01860013
IBS-ZINC02425680