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PUBCHEM-ZINC06694350

 MMsINC code: MMs03842440
Type: Neutral
Formula: C27H25NO3
SMILES:   O=C1C(C(=O)CCc2ccccc2)C(N(Cc2ccccc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C27H25NO3/c1-19-12-15-22(16-13-19)25-24(23(29)17-14-20-8-4-2-5-9-20)26(30)27(31)28(25)18-21-10-6-3-7-11-21/h2-13,15-16,24-25H,14,17-18H2,1H3/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.501 g/mol  logS: -5.94615  SlogP: 4.82759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128174  Sterimol/B1: 2.01886  Sterimol/B2: 4.37418  Sterimol/B3: 5.22666
  Sterimol/B4: 12.5165  Sterimol/L: 16.1068 
 
 Surface and Volume Properties
  Accessible surface: 711.049  Positive charged surface: 392.461  Negative charged surface: 318.587  Volume: 413.125
  Hydrophobic surface: 619.279  Hydrophilic surface: 91.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03842443
PUBCHEM-ZINC06694350


MMs03842441
PUBCHEM-ZINC06694350


MMs03842442
PUBCHEM-ZINC06694350