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COMGENEX-ZINC06688191

 MMsINC code: MMs01183050
Type: Ionized
Formula: C23H23N2O5-
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)c1cc(ccc1)C)C(=O)[O-]
InChI:   InChI=1/C23H24N2O5/c1-16-6-5-9-18(14-16)20(26)24-12-10-23(11-13-24)25(19(15-30-23)22(28)29)21(27)17-7-3-2-4-8-17/h2-9,14,19H,10-13,15H2,1H3,(H,28,29)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.446 g/mol  logS: -4.88953  SlogP: 1.21842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13709  Sterimol/B1: 2.2827  Sterimol/B2: 4.71732  Sterimol/B3: 4.80826
  Sterimol/B4: 7.69191  Sterimol/L: 16.6845 
 
 Surface and Volume Properties
  Accessible surface: 645.232  Positive charged surface: 383.723  Negative charged surface: 261.509  Volume: 381.25
  Hydrophobic surface: 529.682  Hydrophilic surface: 115.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01183049
COMGENEX-ZINC06688191