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CHEMBLOCK-ZINC01102647

 MMsINC code: MMs00516535
Type: Neutral
Formula: C25H27ClN4O2
SMILES:   Clc1c(n(nc1C)CC(=O)NCCc1c2cc(OCc3ccccc3)ccc2[nH]c1C)C
InChI:   InChI=1/C25H27ClN4O2/c1-16-21(11-12-27-24(31)14-30-18(3)25(26)17(2)29-30)22-13-20(9-10-23(22)28-16)32-15-19-7-5-4-6-8-19/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.97 g/mol  logS: -5.49951  SlogP: 5.41373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541612  Sterimol/B1: 2.13477  Sterimol/B2: 3.49361  Sterimol/B3: 3.97976
  Sterimol/B4: 12.015  Sterimol/L: 20.2436 
 
 Surface and Volume Properties
  Accessible surface: 801.41  Positive charged surface: 472.222  Negative charged surface: 324.193  Volume: 436.625
  Hydrophobic surface: 703.984  Hydrophilic surface: 97.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.