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PUBCHEM-ZINC04172368

 MMsINC code: MMs03095875
Type: Neutral
Formula: C25H24ClN3O2
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NC(C)c1ccccc1)c1ccccc1OC
InChI:   InChI=1/C25H24ClN3O2/c1-17(18-8-4-3-5-9-18)28-25(30)14-21(20-10-6-7-11-23(20)31-2)22-15-27-24-13-12-19(26)16-29(22)24/h3-13,15-17,21H,14H2,1-2H3,(H,28,30)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.939 g/mol  logS: -5.47694  SlogP: 5.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179588  Sterimol/B1: 2.57397  Sterimol/B2: 4.73443  Sterimol/B3: 7.20012
  Sterimol/B4: 7.46399  Sterimol/L: 17.2255 
 
 Surface and Volume Properties
  Accessible surface: 728.717  Positive charged surface: 422.71  Negative charged surface: 306.007  Volume: 413.25
  Hydrophobic surface: 669.299  Hydrophilic surface: 59.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.