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VITASM-ZINC04711600

 MMsINC code: MMs03959824
Type: Neutral
Formula: C25H26N2O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1C(OCCC)=O
InChI:   InChI=1/C25H26N2O4/c1-2-13-31-25(29)22-17-21(9-10-23(22)27-11-14-30-15-12-27)26-24(28)20-8-7-18-5-3-4-6-19(18)16-20/h3-10,16-17H,2,11-15H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.36235  SlogP: 4.4955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397225  Sterimol/B1: 2.29208  Sterimol/B2: 3.03169  Sterimol/B3: 4.31463
  Sterimol/B4: 11.1605  Sterimol/L: 19.6875 
 
 Surface and Volume Properties
  Accessible surface: 729.761  Positive charged surface: 493.602  Negative charged surface: 224.763  Volume: 407.5
  Hydrophobic surface: 626.369  Hydrophilic surface: 103.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.