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IBS-ZINC02306066

 MMsINC code: MMs01828405
Type: Neutral
Formula: C22H21Cl2N5O3
SMILES:   Clc1cc(ccc1Cl)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCC(O)c1ccccc1
InChI:   InChI=1/C22H21Cl2N5O3/c1-27-18-19(26-21(27)25-11-17(30)14-6-4-3-5-7-14)28(2)22(32)29(20(18)31)12-13-8-9-15(23)16(24)10-13/h3-10,17,30H,11-12H2,1-2H3,(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.348 g/mol  logS: -5.88837  SlogP: 4.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074031  Sterimol/B1: 1.969  Sterimol/B2: 3.00591  Sterimol/B3: 6.31392
  Sterimol/B4: 8.22379  Sterimol/L: 20.1182 
 
 Surface and Volume Properties
  Accessible surface: 729.192  Positive charged surface: 423.211  Negative charged surface: 305.981  Volume: 414.75
  Hydrophobic surface: 597.948  Hydrophilic surface: 131.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.