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ACROSORGANICS-ZINC04272046

 MMsINC code: MMs00017780
Type: Neutral
Formula: C26H26N2O3
SMILES:   O1C=2C(C=C(C)/C(=N\CC)/C=2)=C(c2cc(C)c(NCC)cc12)c1ccccc1C(O)
=O
InChI:   InChI=1/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23/h7-14,27H,5-6H2,1-4H3,(H,29,30)/b28-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.42062  SlogP: 5.44131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888562  Sterimol/B1: 3.92121  Sterimol/B2: 4.40821  Sterimol/B3: 5.01561
  Sterimol/B4: 11.0062  Sterimol/L: 15.7941 
 
 Surface and Volume Properties
  Accessible surface: 708.49  Positive charged surface: 477.506  Negative charged surface: 228.195  Volume: 410.25
  Hydrophobic surface: 569.658  Hydrophilic surface: 138.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00017781
ACROSORGANICS-ZINC04272046