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PUBCHEM-ZINC04238642

 MMsINC code: MMs03106265
Type: Neutral
Formula: C21H18ClN5O2
SMILES:   Clc1ccc(cc1)C1=Nc2c(nc(nc2)NCC)N(C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H18ClN5O2/c1-3-23-21-24-12-17-19(26-21)27(15-8-10-16(29-2)11-9-15)20(28)18(25-17)13-4-6-14(22)7-5-13/h4-12H,3H2,1-2H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.861 g/mol  logS: -6.40142  SlogP: 4.3695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476459  Sterimol/B1: 2.48865  Sterimol/B2: 3.19467  Sterimol/B3: 4.00115
  Sterimol/B4: 11.1992  Sterimol/L: 17.9315 
 
 Surface and Volume Properties
  Accessible surface: 681.17  Positive charged surface: 439.183  Negative charged surface: 241.987  Volume: 369.25
  Hydrophobic surface: 566.121  Hydrophilic surface: 115.049
 
 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.