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CHEMSTAR-ZINC04544036

MMsINC code: MMs01115910

Type: Neutral
Formula: C24H20ClN3O2
SMILES:   Clc1cc(ccc1C(=O)N\N=C\1/c2c(N(CCc3ccccc3)C/1=O)cccc2)C
InChI:   InChI=1/C24H20ClN3O2/c1-16-11-12-18(20(25)15-16)23(29)27-26-22-19-9-5-6-10-21(19)28(24(22)30)14-13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,27,29)/b26-22+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=150.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.896 g/mol  logS: -7.11947  SlogP: 4.37179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128326  Sterimol/B1: 2.18347  Sterimol/B2: 3.42346  Sterimol/B3: 5.1241
  Sterimol/B4: 6.31167  Sterimol/L: 21.8172 
 
 Surface and Volume Properties
  Accessible surface: 691.852  Positive charged surface: 343.222  Negative charged surface: 348.63  Volume: 390.5
  Hydrophobic surface: 591.769  Hydrophilic surface: 100.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.