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PUBCHEM-ZINC06361727

 MMsINC code: MMs03687195
Type: Neutral
Formula: C25H30N2O3
SMILES:   OC1C(O)C(N(CC=C)C(=O)N(CC=C)C1Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22+,23-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=138.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -3.78731  SlogP: 3.04034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209609  Sterimol/B1: 3.30468  Sterimol/B2: 5.71198  Sterimol/B3: 6.01566
  Sterimol/B4: 6.31733  Sterimol/L: 15.9986 
 
 Surface and Volume Properties
  Accessible surface: 637.052  Positive charged surface: 388.328  Negative charged surface: 248.724  Volume: 413.5
  Hydrophobic surface: 479.985  Hydrophilic surface: 157.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.