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PUBCHEM-ZINC00702980

 MMsINC code: MMs02731318
Type: Tautomer
Formula: C28H27N3O4
SMILES:   o1c2c(cc1/C(/O)=C/1\C(N(CCCn3ccnc3)C(=O)C\1=O)c1ccc(cc1)C(C)
C)cccc2
InChI:   InChI=1/C28H27N3O4/c1-18(2)19-8-10-20(11-9-19)25-24(26(32)23-16-21-6-3-4-7-22(21)35-23)27(33)28(34)31(25)14-5-13-30-15-12-29-17-30/h3-4,6-12,15-18,25,32H,5,13-14H2,1-2H3/b26-24+/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=102.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.541 g/mol  logS: -7.45955  SlogP: 5.6266  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0902693  Sterimol/B1: 2.35001  Sterimol/B2: 3.61124  Sterimol/B3: 5.54753
  Sterimol/B4: 9.83957  Sterimol/L: 18.8524 
 
 Surface and Volume Properties
  Accessible surface: 735.674  Positive charged surface: 483.614  Negative charged surface: 246.392  Volume: 452.5
  Hydrophobic surface: 566.238  Hydrophilic surface: 169.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs02731315
PUBCHEM-ZINC00702980