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ASINEX-ZINC04850025

 MMsINC code: MMs00380938
Type: Tautomer
Formula: C20H31ClN6
SMILES:   Clc1cc(N2CCN(CC2)C(CCC)c2nnnn2C(C)(C)C)c(cc1)C
InChI:   InChI=1/C20H31ClN6/c1-6-7-17(19-22-23-24-27(19)20(3,4)5)25-10-12-26(13-11-25)18-14-16(21)9-8-15(18)2/h8-9,14,17H,6-7,10-13H2,1-5H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.963 g/mol  logS: -3.72392  SlogP: 4.46032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11679  Sterimol/B1: 2.31401  Sterimol/B2: 3.98822  Sterimol/B3: 4.76926
  Sterimol/B4: 9.57206  Sterimol/L: 16.045 
 
 Surface and Volume Properties
  Accessible surface: 645.536  Positive charged surface: 381.103  Negative charged surface: 231.274  Volume: 389.125
  Hydrophobic surface: 544.415  Hydrophilic surface: 101.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs00380937
ASINEX-ZINC04850025