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PUBCHEM-ZINC05851133

 MMsINC code: MMs03416802
Type: Ionized
Formula: C24H29N2O4-
SMILES:   O=C(NC(CCCCNC(=O)CCc1ccccc1)C(=O)[O-])CCc1ccccc1
InChI:   InChI=1/C24H30N2O4/c27-22(16-14-19-9-3-1-4-10-19)25-18-8-7-13-21(24(29)30)26-23(28)17-15-20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18H2,(H,25,27)(H,26,28)(H,29,30)/p-1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.21986  SlogP: 1.77314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327483  Sterimol/B1: 3.41258  Sterimol/B2: 4.19172  Sterimol/B3: 5.22485
  Sterimol/B4: 8.2875  Sterimol/L: 23.9389 
 
 Surface and Volume Properties
  Accessible surface: 781.496  Positive charged surface: 481.77  Negative charged surface: 299.726  Volume: 416.625
  Hydrophobic surface: 615.474  Hydrophilic surface: 166.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03416801
PUBCHEM-ZINC05851133