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CHEMBLOCK-ZINC04544062

MMsINC code: MMs00556028

Type: Neutral
Formula: C24H19ClN2O2
SMILES:   Clc1ccccc1CN1c2c(cccc2)C(O)(c2c3c([nH]c2C)cccc3)C1=O
InChI:   InChI=1/C24H19ClN2O2/c1-15-22(17-9-3-6-12-20(17)26-15)24(29)18-10-4-7-13-21(18)27(23(24)28)14-16-8-2-5-11-19(16)25/h2-13,26,29H,14H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.881 g/mol  logS: -6.27422  SlogP: 5.49032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109624  Sterimol/B1: 2.63057  Sterimol/B2: 3.41275  Sterimol/B3: 4.96392
  Sterimol/B4: 7.62744  Sterimol/L: 16.1818 
 
 Surface and Volume Properties
  Accessible surface: 603.518  Positive charged surface: 324.636  Negative charged surface: 275.03  Volume: 374.375
  Hydrophobic surface: 525.102  Hydrophilic surface: 78.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.