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OTAVA-ZINC06143948

 MMsINC code: MMs02607170
Type: Ionized
Formula: C25H27Cl2N2O5+
SMILES:   Clc1cc(ccc1Cl)C1N(CCC[NH+]2CCOCC2)C(=O)C(=O)C1C(=O)c1ccc(OC)
cc1
InChI:   InChI=1/C25H26Cl2N2O5/c1-33-18-6-3-16(4-7-18)23(30)21-22(17-5-8-19(26)20(27)15-17)29(25(32)24(21)31)10-2-9-28-11-13-34-14-12-28/h3-8,15,21-22H,2,9-14H2,1H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.406 g/mol  logS: -5.64665  SlogP: 2.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912448  Sterimol/B1: 2.6824  Sterimol/B2: 4.84102  Sterimol/B3: 5.25926
  Sterimol/B4: 11.6103  Sterimol/L: 20.0082 
 
 Surface and Volume Properties
  Accessible surface: 789.091  Positive charged surface: 476.744  Negative charged surface: 312.347  Volume: 458
  Hydrophobic surface: 655.313  Hydrophilic surface: 133.778
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02607164
OTAVA-ZINC06143948