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CHEMBLOCK-ZINC04626088

 MMsINC code: MMs00566082
Type: Neutral
Formula: C21H16ClN3O3
SMILES:   Clc1cc2C=C(C(=O)NC(C)c3ccc(-n4ccnc4)cc3)C(Oc2cc1)=O
InChI:   InChI=1/C21H16ClN3O3/c1-13(14-2-5-17(6-3-14)25-9-8-23-12-25)24-20(26)18-11-15-10-16(22)4-7-19(15)28-21(18)27/h2-13H,1H3,(H,24,26)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.83 g/mol  logS: -6.10465  SlogP: 3.801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392199  Sterimol/B1: 2.178  Sterimol/B2: 2.31928  Sterimol/B3: 5.04015
  Sterimol/B4: 7.58957  Sterimol/L: 20.3074 
 
 Surface and Volume Properties
  Accessible surface: 640.648  Positive charged surface: 330.578  Negative charged surface: 310.071  Volume: 353
  Hydrophobic surface: 499.836  Hydrophilic surface: 140.812
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.