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PUBCHEM-ZINC05139497

 MMsINC code: MMs03211474
Type: Neutral
Formula: C25H24N2O4
SMILES:   O1C2(c3cc(N)c(OC)cc3Oc3c2ccc(N(CC)CC)c3)c2c(cccc2)C1=O
InChI:   InChI=1/C25H24N2O4/c1-4-27(5-2)15-10-11-18-21(12-15)30-22-14-23(29-3)20(26)13-19(22)25(18)17-9-7-6-8-16(17)24(28)31-25/h6-14H,4-5,26H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.32685  SlogP: 5.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105136  Sterimol/B1: 4.39113  Sterimol/B2: 5.00471  Sterimol/B3: 5.70152
  Sterimol/B4: 7.8446  Sterimol/L: 15.6236 
 
 Surface and Volume Properties
  Accessible surface: 675.195  Positive charged surface: 441.912  Negative charged surface: 233.282  Volume: 396.75
  Hydrophobic surface: 500.732  Hydrophilic surface: 174.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.