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IBS-ZINC02107888

 MMsINC code: MMs01786868
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1ccc(cc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCCC
InChI:   InChI=1/C24H24ClN3O2/c1-2-3-12-27-14-21(29)28-20(24(27)30)13-18-17-6-4-5-7-19(17)26-22(18)23(28)15-8-10-16(25)11-9-15/h4-11,20,23,26H,2-3,12-14H2,1H3/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -5.81352  SlogP: 4.40177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103229  Sterimol/B1: 4.32048  Sterimol/B2: 4.54072  Sterimol/B3: 5.41323
  Sterimol/B4: 8.88914  Sterimol/L: 16.5072 
 
 Surface and Volume Properties
  Accessible surface: 685.544  Positive charged surface: 392.634  Negative charged surface: 287.38  Volume: 396.125
  Hydrophobic surface: 573.885  Hydrophilic surface: 111.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.