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OTAVA-ZINC01785742

 MMsINC code: MMs02563240
Type: Neutral
Formula: C24H24ClN3O4
SMILES:   ClC1=C(Nc2cc(ccc2)C(=O)NCC2OCCC2)C(=O)N(CCc2ccccc2)C1=O
InChI:   InChI=1/C24H24ClN3O4/c25-20-21(24(31)28(23(20)30)12-11-16-6-2-1-3-7-16)27-18-9-4-8-17(14-18)22(29)26-15-19-10-5-13-32-19/h1-4,6-9,14,19,27H,5,10-13,15H2,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.926 g/mol  logS: -5.85679  SlogP: 3.17807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0278077  Sterimol/B1: 2.92048  Sterimol/B2: 3.51148  Sterimol/B3: 3.85839
  Sterimol/B4: 9.37312  Sterimol/L: 23.4741 
 
 Surface and Volume Properties
  Accessible surface: 765.438  Positive charged surface: 444.527  Negative charged surface: 320.911  Volume: 418.75
  Hydrophobic surface: 635.023  Hydrophilic surface: 130.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.