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CHEMDIV-ZINC02923939

 MMsINC code: MMs00891949
Type: Neutral
Formula: C24H27ClN2O2
SMILES:   Clc1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C24H27ClN2O2/c25-21-15-9-6-10-17(21)16-27-22(19-13-7-8-14-20(19)24(27)29)23(28)26-18-11-4-2-1-3-5-12-18/h6-10,13-15,18,22H,1-5,11-12,16H2,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.945 g/mol  logS: -6.72376  SlogP: 5.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115031  Sterimol/B1: 2.15052  Sterimol/B2: 2.45551  Sterimol/B3: 5.51476
  Sterimol/B4: 10.3247  Sterimol/L: 15.9833 
 
 Surface and Volume Properties
  Accessible surface: 654.505  Positive charged surface: 391.842  Negative charged surface: 262.663  Volume: 394.25
  Hydrophobic surface: 608.569  Hydrophilic surface: 45.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.