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CHEMBRIDGE-ZINC04755995

 MMsINC code: MMs00785385
Type: Tautomer
Formula: C22H23N3O5
SMILES:   O=C1/C(=C(\O)/c2ccc(cc2)C)/C(N(CCN(C)C)C1=O)c1ccc([N+](=O)[O
-])cc1
InChI:   InChI=1/C22H23N3O5/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(11-9-15)25(29)30)24(13-12-23(2)3)22(28)21(18)27/h4-11,19,26H,12-13H2,1-3H3/b20-18+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=125.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -5.02464  SlogP: 2.98202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117092  Sterimol/B1: 3.19568  Sterimol/B2: 3.28067  Sterimol/B3: 4.67424
  Sterimol/B4: 9.80651  Sterimol/L: 17.6619 
 
 Surface and Volume Properties
  Accessible surface: 669.102  Positive charged surface: 397.196  Negative charged surface: 271.906  Volume: 382.75
  Hydrophobic surface: 498.288  Hydrophilic surface: 170.814
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00785382
CHEMBRIDGE-ZINC04755995