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CHEMDIV-ZINC06780705

 MMsINC code: MMs01021352
Type: Neutral
Formula: C20H22ClN5O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)C(N2N=Cn3c(ccc3)C2=O)C)c(cc1)C
InChI:   InChI=1/C20H22ClN5O2/c1-14-5-6-16(21)12-18(14)23-8-10-24(11-9-23)19(27)15(2)26-20(28)17-4-3-7-25(17)13-22-26/h3-7,12-13,15H,8-11H2,1-2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.882 g/mol  logS: -3.71343  SlogP: 2.43442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066117  Sterimol/B1: 3.16573  Sterimol/B2: 3.55411  Sterimol/B3: 4.14289
  Sterimol/B4: 7.97896  Sterimol/L: 17.9948 
 
 Surface and Volume Properties
  Accessible surface: 647.802  Positive charged surface: 379.238  Negative charged surface: 268.564  Volume: 370
  Hydrophobic surface: 504.512  Hydrophilic surface: 143.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.