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COMGENEX-ZINC06727718

 MMsINC code: MMs01195917
Type: Ionized
Formula: C23H23N2O5-
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)c1ccccc1C)C(=O)[O-]
InChI:   InChI=1/C23H24N2O5/c1-16-7-5-6-10-18(16)21(27)24-13-11-23(12-14-24)25(19(15-30-23)22(28)29)20(26)17-8-3-2-4-9-17/h2-10,19H,11-15H2,1H3,(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)=89.5212 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: 0.141151  Sterimol/B1: 3.39402  Sterimol/B2: 4.66925  Sterimol/B3: 4.79995
  Sterimol/B4: 6.84442  Sterimol/L: 16.6877 
 
 Surface and Volume Properties
  Accessible surface: 630.977  Positive charged surface: 363.034  Negative charged surface: 267.943  Volume: 383.125
  Hydrophobic surface: 519.961  Hydrophilic surface: 111.016
 
 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:


MMs01195916
COMGENEX-ZINC06727718