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IBS-ZINC02265176

 MMsINC code: MMs01818711
Type: Neutral
Formula: C20H23Cl2N5O3
SMILES:   Clc1cc(ccc1Cl)CN1C(=O)c2n(C)c(nc2N(C)C1=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C20H23Cl2N5O3/c1-11-8-26(9-12(2)30-11)19-23-17-16(24(19)3)18(28)27(20(29)25(17)4)10-13-5-6-14(21)15(22)7-13/h5-7,11-12H,8-10H2,1-4H3/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.342 g/mol  logS: -5.39986  SlogP: 4.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799234  Sterimol/B1: 3.73032  Sterimol/B2: 4.45746  Sterimol/B3: 4.70683
  Sterimol/B4: 7.6043  Sterimol/L: 17.678 
 
 Surface and Volume Properties
  Accessible surface: 687.964  Positive charged surface: 437.217  Negative charged surface: 250.746  Volume: 394.25
  Hydrophobic surface: 544.996  Hydrophilic surface: 142.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.