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PEAKDALE-ZINC01497296

 MMsINC code: MMs02610304
Type: Neutral
Formula: C24H21ClN4O
SMILES:   Clc1ccc(cc1)CNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(OC)cc1)C
InChI:   InChI=1/C24H21ClN4O/c1-16-28-23(12-24(29-16)27-13-17-3-7-21(25)8-4-17)20-11-19(14-26-15-20)18-5-9-22(30-2)10-6-18/h3-12,14-15H,13H2,1-2H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.912 g/mol  logS: -6.50374  SlogP: 6.05452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184931  Sterimol/B1: 2.0996  Sterimol/B2: 3.61429  Sterimol/B3: 3.62229
  Sterimol/B4: 9.08659  Sterimol/L: 23.9527 
 
 Surface and Volume Properties
  Accessible surface: 724.93  Positive charged surface: 423.041  Negative charged surface: 285.676  Volume: 398.5
  Hydrophobic surface: 631.888  Hydrophilic surface: 93.042
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.