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IFLAB-ZINC04941139

 MMsINC code: MMs02068384
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1c2c(ncc1C(=O)NCCc1ccc(OC)cc1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C23H21ClN4O2/c1-15-20-21(24)19(14-26-22(20)28(27-15)17-6-4-3-5-7-17)23(29)25-13-12-16-8-10-18(30-2)11-9-16/h3-11,14H,12-13H2,1-2H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -6.43795  SlogP: 4.36339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253031  Sterimol/B1: 1.969  Sterimol/B2: 2.99053  Sterimol/B3: 4.32023
  Sterimol/B4: 9.44548  Sterimol/L: 22.6626 
 
 Surface and Volume Properties
  Accessible surface: 706.588  Positive charged surface: 438.108  Negative charged surface: 263.078  Volume: 392.625
  Hydrophobic surface: 646.417  Hydrophilic surface: 60.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.