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ASINEX-ZINC04725964

MMsINC code: MMs00366469

Type: Neutral
Formula: C21H23ClN4O3
SMILES:   ClC=1C=Cc2n(C=1)c(C(=O)N\N=C\c1cc(OCC)c(OCCC)cc1)c(n2)C
InChI:   InChI=1/C21H23ClN4O3/c1-4-10-29-17-8-6-15(11-18(17)28-5-2)12-23-25-21(27)20-14(3)24-19-9-7-16(22)13-26(19)20/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,27)/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.893 g/mol  logS: -5.02308  SlogP: 4.31582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779878  Sterimol/B1: 2.03446  Sterimol/B2: 5.81879  Sterimol/B3: 5.88788
  Sterimol/B4: 10.3657  Sterimol/L: 20.4405 
 
 Surface and Volume Properties
  Accessible surface: 763.973  Positive charged surface: 457.66  Negative charged surface: 306.313  Volume: 387.875
  Hydrophobic surface: 615.824  Hydrophilic surface: 148.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.