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PUBCHEM-ZINC04158196

 MMsINC code: MMs03094991
Type: Neutral
Formula: C26H23N3O5
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCc1cc2OCOc2cc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C26H23N3O5/c1-16-3-2-8-29-20(13-28-26(16)29)19(18-5-7-22-24(10-18)34-15-32-22)11-25(30)27-12-17-4-6-21-23(9-17)33-14-31-21/h2-10,13,19H,11-12,14-15H2,1H3,(H,27,30)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=101.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.486 g/mol  logS: -4.19567  SlogP: 4.3329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900719  Sterimol/B1: 2.3236  Sterimol/B2: 3.22099  Sterimol/B3: 5.46334
  Sterimol/B4: 11.9032  Sterimol/L: 19.1949 
 
 Surface and Volume Properties
  Accessible surface: 748.236  Positive charged surface: 493.834  Negative charged surface: 254.401  Volume: 423.75
  Hydrophobic surface: 582.753  Hydrophilic surface: 165.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.