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PUBCHEM-ZINC06160047

 MMsINC code: MMs03571184
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C\1CC(C=C(NCCc2c3c([nH]c2C)cccc3)/C/1=C(/O)\CCCC)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c1-3-4-14-26(31)28-25(17-21(18-27(28)32)20-10-6-5-7-11-20)29-16-15-22-19(2)30-24-13-9-8-12-23(22)24/h5-13,17,21,29-31H,3-4,14-16,18H2,1-2H3/b28-26+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -5.85661  SlogP: 6.25119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139994  Sterimol/B1: 2.37631  Sterimol/B2: 4.30725  Sterimol/B3: 5.51587
  Sterimol/B4: 11.5938  Sterimol/L: 18.6932 
 
 Surface and Volume Properties
  Accessible surface: 750.604  Positive charged surface: 499.674  Negative charged surface: 246.366  Volume: 439.25
  Hydrophobic surface: 637.995  Hydrophilic surface: 112.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03571185
PUBCHEM-ZINC06160047