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OTAVA-ZINC06143955

MMsINC code: MMs02607233

Type: Ionized
Formula: C24H25Cl2N2O5+
SMILES:   Clc1cc(ccc1Cl)C1N(CC[NH+]2CCOCC2)C(=O)C(=O)C1C(=O)c1ccc(OC)c
c1
InChI:   InChI=1/C24H24Cl2N2O5/c1-32-17-5-2-15(3-6-17)22(29)20-21(16-4-7-18(25)19(26)14-16)28(24(31)23(20)30)9-8-27-10-12-33-13-11-27/h2-7,14,20-21H,8-13H2,1H3/p+1/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.379 g/mol  logS: -5.44488  SlogP: 1.9641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786781  Sterimol/B1: 2.92017  Sterimol/B2: 5.64016  Sterimol/B3: 5.86759
  Sterimol/B4: 6.81117  Sterimol/L: 19.871 
 
 Surface and Volume Properties
  Accessible surface: 729.055  Positive charged surface: 442.766  Negative charged surface: 286.289  Volume: 442.75
  Hydrophobic surface: 583.549  Hydrophilic surface: 145.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02607224
OTAVA-ZINC06143955