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NCID-ZINC01610198

 MMsINC code: MMs02261067
Type: Neutral
Formula: C26H23ClN4O2
SMILES:   Clc1ccc(Nc2nc(nc(C)c2C(=O)Nc2ccc(OCC)cc2)-c2ccccc2)cc1
InChI:   InChI=1/C26H23ClN4O2/c1-3-33-22-15-13-21(14-16-22)30-26(32)23-17(2)28-24(18-7-5-4-6-8-18)31-25(23)29-20-11-9-19(27)10-12-20/h4-16H,3H2,1-2H3,(H,30,32)(H,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.949 g/mol  logS: -8.30024  SlogP: 6.50002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287446  Sterimol/B1: 2.73784  Sterimol/B2: 4.18708  Sterimol/B3: 6.34002
  Sterimol/B4: 7.73746  Sterimol/L: 21.1645 
 
 Surface and Volume Properties
  Accessible surface: 768.509  Positive charged surface: 414.852  Negative charged surface: 348.524  Volume: 433.375
  Hydrophobic surface: 677.819  Hydrophilic surface: 90.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.