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NCID-ZINC01559796

 MMsINC code: MMs02222418
Type: Ionized
Formula: C25H32Cl2NO2+
SMILES:   Clc1cc2c(c3c(cc(Cl)cc3)c(OC)c2C(O)C[NH+](CCCC)CCCC)cc1
InChI:   InChI=1/C25H31Cl2NO2/c1-4-6-12-28(13-7-5-2)16-23(29)24-21-14-17(26)8-10-19(21)20-11-9-18(27)15-22(20)25(24)30-3/h8-11,14-15,23,29H,4-7,12-13,16H2,1-3H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.442 g/mol  logS: -8.39252  SlogP: 5.9224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939707  Sterimol/B1: 2.16397  Sterimol/B2: 2.87665  Sterimol/B3: 5.44997
  Sterimol/B4: 10.7653  Sterimol/L: 16.97 
 
 Surface and Volume Properties
  Accessible surface: 744.026  Positive charged surface: 440.96  Negative charged surface: 282.73  Volume: 445
  Hydrophobic surface: 669.482  Hydrophilic surface: 74.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02222417
NCID-ZINC01559796