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CHEMDIV-ZINC04575627

 MMsINC code: MMs00938304
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC2CCCCC2C)cc1
InChI:   InChI=1/C22H24ClN3O3/c1-14-6-2-4-8-18(14)24-20(27)22(29)17-7-3-5-9-19(17)25-21(28)26(22)16-12-10-15(23)11-13-16/h3,5,7,9-14,18,29H,2,4,6,8H2,1H3,(H,24,27)(H,25,28)/t14-,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.70165  SlogP: 4.5436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178603  Sterimol/B1: 3.46104  Sterimol/B2: 3.92041  Sterimol/B3: 4.21152
  Sterimol/B4: 11.5717  Sterimol/L: 12.7621 
 
 Surface and Volume Properties
  Accessible surface: 619.702  Positive charged surface: 353.347  Negative charged surface: 266.355  Volume: 379.25
  Hydrophobic surface: 498.773  Hydrophilic surface: 120.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.