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ACROSORGANICS-ZINC03861461

 MMsINC code: MMs00015940
Type: Neutral
Formula: C28H30N2O3
SMILES:   O1C=2C(C=C(C)/C(=N\CC)/C=2)=C(c2cc(C)c(NCC)cc12)c1ccccc1C(OC
C)=O
InChI:   InChI=1/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/b30-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.559 g/mol  logS: -7.16016  SlogP: 5.91981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232074  Sterimol/B1: 5.19419  Sterimol/B2: 6.16248  Sterimol/B3: 6.80272
  Sterimol/B4: 8.92168  Sterimol/L: 15.993 
 
 Surface and Volume Properties
  Accessible surface: 777.949  Positive charged surface: 544.253  Negative charged surface: 230.907  Volume: 448.25
  Hydrophobic surface: 672.133  Hydrophilic surface: 105.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.