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CHEMSTAR-ZINC04123157

 MMsINC code: MMs01107777
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1cc2c(N(CCc3ccccc3)C(=O)C2(O)CC(=O)c2ccc(N)cc2)cc1
InChI:   InChI=1/C24H21ClN2O3/c25-18-8-11-21-20(14-18)24(30,15-22(28)17-6-9-19(26)10-7-17)23(29)27(21)13-12-16-4-2-1-3-5-16/h1-11,14,30H,12-13,15,26H2/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=106.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.896 g/mol  logS: -5.66655  SlogP: 4.28357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537804  Sterimol/B1: 2.73068  Sterimol/B2: 3.20635  Sterimol/B3: 4.93373
  Sterimol/B4: 10.9312  Sterimol/L: 18.8583 
 
 Surface and Volume Properties
  Accessible surface: 683.842  Positive charged surface: 357.554  Negative charged surface: 326.288  Volume: 392.75
  Hydrophobic surface: 552.192  Hydrophilic surface: 131.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.