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ASINEX-ZINC04850272

MMsINC code: MMs00381491

Type: Tautomer
Formula: C20H31ClN6
SMILES:   Clc1cc(N2CCN(CC2)C(CC)c2nnnn2C(CC)(C)C)c(cc1)C
InChI:   InChI=1/C20H31ClN6/c1-6-17(19-22-23-24-27(19)20(4,5)7-2)25-10-12-26(13-11-25)18-14-16(21)9-8-15(18)3/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)=164.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.963 g/mol  logS: -3.41047  SlogP: 4.46032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10834  Sterimol/B1: 2.44237  Sterimol/B2: 4.48718  Sterimol/B3: 4.63619
  Sterimol/B4: 8.27829  Sterimol/L: 17.364 
 
 Surface and Volume Properties
  Accessible surface: 636.201  Positive charged surface: 369.695  Negative charged surface: 232.405  Volume: 386.5
  Hydrophobic surface: 536.927  Hydrophilic surface: 99.274
 
 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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MMs00381490
ASINEX-ZINC04850272