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PUBCHEM-ZINC04465264

 MMsINC code: MMs03122909
Type: Neutral
Formula: C21H23N3O7
SMILES:   O1c2cc(ccc2OC1)\C=C/C(OCC(=O)C=1C(=O)N(C)C(=O)N(CC(C)C)C=1N)
=O
InChI:   InChI=1/C21H23N3O7/c1-12(2)9-24-19(22)18(20(27)23(3)21(24)28)14(25)10-29-17(26)7-5-13-4-6-15-16(8-13)31-11-30-15/h4-8,12H,9-11,22H2,1-3H3/b7-5-

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Potential Energy
Epot(MMFF94)=88.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.429 g/mol  logS: -3.95587  SlogP: 1.2611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0334094  Sterimol/B1: 3.32568  Sterimol/B2: 3.36706  Sterimol/B3: 5.08291
  Sterimol/B4: 6.05063  Sterimol/L: 18.9063 
 
 Surface and Volume Properties
  Accessible surface: 686.21  Positive charged surface: 474.028  Negative charged surface: 212.183  Volume: 382.25
  Hydrophobic surface: 457.59  Hydrophilic surface: 228.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.