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MAYBRIDGE-ZINC01048108

 MMsINC code: MMs02157387
Type: Neutral
Formula: C22H18Cl2N4O3
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1NC(=O)N1C2N(CCC1)C(=O)c1c2cccc1
InChI:   InChI=1/C22H18Cl2N4O3/c1-12-18(19(26-31-12)17-15(23)8-4-9-16(17)24)25-22(30)28-11-5-10-27-20(28)13-6-2-3-7-14(13)21(27)29/h2-4,6-9,20H,5,10-11H2,1H3,(H,25,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.317 g/mol  logS: -6.33392  SlogP: 5.44452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932474  Sterimol/B1: 2.35963  Sterimol/B2: 3.24815  Sterimol/B3: 5.20224
  Sterimol/B4: 8.33044  Sterimol/L: 16.0563 
 
 Surface and Volume Properties
  Accessible surface: 634.382  Positive charged surface: 332.204  Negative charged surface: 302.177  Volume: 385.125
  Hydrophobic surface: 566.716  Hydrophilic surface: 67.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.