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NCID-ZINC06040573

 MMsINC code: MMs02518887
Type: Neutral
Formula: C25H30N2O5
SMILES:   O(C)C1N(CC(C1)CCC(\N=C\c1ccccc1)C(OC)=O)C(OCc1ccccc1)=O
InChI:   InChI=1/C25H30N2O5/c1-30-23-15-21(17-27(23)25(29)32-18-20-11-7-4-8-12-20)13-14-22(24(28)31-2)26-16-19-9-5-3-6-10-19/h3-12,16,21-23H,13-15,17-18H2,1-2H3/b26-16+/t21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.524 g/mol  logS: -4.65908  SlogP: 4.3249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635426  Sterimol/B1: 2.3161  Sterimol/B2: 2.42779  Sterimol/B3: 5.41883
  Sterimol/B4: 11.1985  Sterimol/L: 20.1452 
 
 Surface and Volume Properties
  Accessible surface: 805.378  Positive charged surface: 556.809  Negative charged surface: 248.569  Volume: 436.125
  Hydrophobic surface: 709.7  Hydrophilic surface: 95.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.