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NCID-ZINC04720803

 MMsINC code: MMs02396693
Type: Neutral
Formula: C24H27NO5
SMILES:   O=C1C(C(OCC)=O)C(N(C)C(C1C(OCC)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H27NO5/c1-4-29-23(27)18-20(16-12-8-6-9-13-16)25(3)21(17-14-10-7-11-15-17)19(22(18)26)24(28)30-5-2/h6-15,18-21H,4-5H2,1-3H3/t18-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -4.48814  SlogP: 3.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181544  Sterimol/B1: 2.94901  Sterimol/B2: 3.02782  Sterimol/B3: 5.85856
  Sterimol/B4: 9.15355  Sterimol/L: 15.4607 
 
 Surface and Volume Properties
  Accessible surface: 672.601  Positive charged surface: 439.853  Negative charged surface: 232.748  Volume: 393.75
  Hydrophobic surface: 565.326  Hydrophilic surface: 107.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.