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IBS-ZINC05576035

 MMsINC code: MMs01956749
Type: Neutral
Formula: C24H23ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)C1N2C(C3C1C(=O)N(C3=O)c1cc(C)c(cc1)C)CCC2
InChI:   InChI=1/C24H23ClN2O3/c1-13-5-10-17(12-14(13)2)27-23(29)19-18-4-3-11-26(18)21(20(19)24(27)30)22(28)15-6-8-16(25)9-7-15/h5-10,12,18-21H,3-4,11H2,1-2H3/t18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.912 g/mol  logS: -5.91058  SlogP: 3.79194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141951  Sterimol/B1: 3.86606  Sterimol/B2: 4.14275  Sterimol/B3: 6.87247
  Sterimol/B4: 6.90875  Sterimol/L: 15.0566 
 
 Surface and Volume Properties
  Accessible surface: 660.012  Positive charged surface: 371.315  Negative charged surface: 288.697  Volume: 389.375
  Hydrophobic surface: 590.345  Hydrophilic surface: 69.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.