logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC04755995

 MMsINC code: MMs00785383
Type: Tautomer
Formula: C22H23N3O5
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CCN(C)C)C1=O)c1ccc([N+](=O)[O-])c
c1
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/h4-11,19,27H,12-13H2,1-3H3/t19-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=108.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -5.02464  SlogP: 3.13862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.256429  Sterimol/B1: 2.79939  Sterimol/B2: 3.668  Sterimol/B3: 7.72965
  Sterimol/B4: 10.1042  Sterimol/L: 15.0611 
 
 Surface and Volume Properties
  Accessible surface: 682.207  Positive charged surface: 401.748  Negative charged surface: 280.459  Volume: 384.625
  Hydrophobic surface: 490.916  Hydrophilic surface: 191.291
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs00785382
CHEMBRIDGE-ZINC04755995