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CHEMBRIDGE-ZINC04427952

 MMsINC code: MMs00769459
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(Cc1ccccc1)C(=O)CCC(NC(=O)Cc1ccccc1)C(=O)NCCCC
InChI:   InChI=1/C24H30N2O4/c1-2-3-16-25-24(29)21(26-22(27)17-19-10-6-4-7-11-19)14-15-23(28)30-18-20-12-8-5-9-13-20/h4-13,21H,2-3,14-18H2,1H3,(H,25,29)(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -5.06901  SlogP: 3.42017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0551996  Sterimol/B1: 2.12275  Sterimol/B2: 3.21705  Sterimol/B3: 4.3472
  Sterimol/B4: 14.8675  Sterimol/L: 18.9549 
 
 Surface and Volume Properties
  Accessible surface: 799.501  Positive charged surface: 521.234  Negative charged surface: 278.267  Volume: 419.375
  Hydrophobic surface: 666.305  Hydrophilic surface: 133.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.