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IBS-ZINC04513293

 MMsINC code: MMs01886642
Type: Neutral
Formula: C23H24Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C1Nc2c(cc(cc2)C(=O)N(CC)CC)C2C1CC=C2
InChI:   InChI=1/C23H24Cl2N2O/c1-3-27(4-2)23(28)14-8-11-21-19(12-14)16-6-5-7-17(16)22(26-21)18-10-9-15(24)13-20(18)25/h5-6,8-13,16-17,22,26H,3-4,7H2,1-2H3/t16-,17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.364 g/mol  logS: -5.78372  SlogP: 6.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196868  Sterimol/B1: 4.82408  Sterimol/B2: 5.17709  Sterimol/B3: 5.44809
  Sterimol/B4: 5.76687  Sterimol/L: 16.4765 
 
 Surface and Volume Properties
  Accessible surface: 623.909  Positive charged surface: 334.811  Negative charged surface: 289.098  Volume: 383.75
  Hydrophobic surface: 506.287  Hydrophilic surface: 117.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.