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CHEMDIV-ZINC03044439

MMsINC code: MMs00907274

Type: Neutral
Formula: C23H24N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H24N2O4/c26-22(24-16-6-2-1-3-7-16)21-17-8-4-5-9-18(17)23(27)25(21)13-15-10-11-19-20(12-15)29-14-28-19/h4-5,8-12,16,21H,1-3,6-7,13-14H2,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.91413  SlogP: 3.9232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880308  Sterimol/B1: 2.28903  Sterimol/B2: 3.17005  Sterimol/B3: 5.18375
  Sterimol/B4: 9.58907  Sterimol/L: 17.2924 
 
 Surface and Volume Properties
  Accessible surface: 648.946  Positive charged surface: 426.687  Negative charged surface: 222.259  Volume: 375
  Hydrophobic surface: 528.292  Hydrophilic surface: 120.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.