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CHEMDIV-ZINC05005991

MMsINC code: MMs00978173

Type: Neutral
Formula: C25H24N2O4
SMILES:   O1c2c(ccc(NC(=O)c3c4c(CN(C5CCCCC5)C4=O)ccc3)c2)C(=CC1=O)C
InChI:   InChI=1/C25H24N2O4/c1-15-12-22(28)31-21-13-17(10-11-19(15)21)26-24(29)20-9-5-6-16-14-27(25(30)23(16)20)18-7-3-2-4-8-18/h5-6,9-13,18H,2-4,7-8,14H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.70507  SlogP: 4.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431434  Sterimol/B1: 3.06852  Sterimol/B2: 4.30331  Sterimol/B3: 4.85115
  Sterimol/B4: 8.33383  Sterimol/L: 17.5684 
 
 Surface and Volume Properties
  Accessible surface: 678.239  Positive charged surface: 441.561  Negative charged surface: 236.677  Volume: 393.75
  Hydrophobic surface: 565.553  Hydrophilic surface: 112.686
 
 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: 0

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Ions/Tautomers related molecules: no related molecules available.