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CHEMDIV-ZINC04597493

 MMsINC code: MMs00938787
Type: Neutral
Formula: C22H23ClN4O
SMILES:   Clc1cc(ccc1)C1n2c3c(nc2NC(C)=C1C(=O)N(CC)CC)cccc3
InChI:   InChI=1/C22H23ClN4O/c1-4-26(5-2)21(28)19-14(3)24-22-25-17-11-6-7-12-18(17)27(22)20(19)15-9-8-10-16(23)13-15/h6-13,20H,4-5H2,1-3H3,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.906 g/mol  logS: -6.05714  SlogP: 4.9425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266122  Sterimol/B1: 2.38347  Sterimol/B2: 2.53544  Sterimol/B3: 6.96067
  Sterimol/B4: 8.81274  Sterimol/L: 15.3862 
 
 Surface and Volume Properties
  Accessible surface: 620.398  Positive charged surface: 348.704  Negative charged surface: 271.694  Volume: 377.125
  Hydrophobic surface: 511.29  Hydrophilic surface: 109.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.