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


NCID-ZINC01694535

 MMsINC code: MMs02325712
Type: Neutral
Formula: C21H23N3O4
SMILES:   Oc1cc(Nc2cc(ccc2)C(=O)NCCNCCO)c2c(cccc2)c1O
InChI:   InChI=1/C21H23N3O4/c25-11-10-22-8-9-23-21(28)14-4-3-5-15(12-14)24-18-13-19(26)20(27)17-7-2-1-6-16(17)18/h1-7,12-13,22,24-27H,8-11H2,(H,23,28)

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)=125.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.86971  SlogP: 2.3063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027223  Sterimol/B1: 2.097  Sterimol/B2: 4.71012  Sterimol/B3: 5.31899
  Sterimol/B4: 5.83488  Sterimol/L: 21.2065 
 
 Surface and Volume Properties
  Accessible surface: 674.392  Positive charged surface: 448.495  Negative charged surface: 215.781  Volume: 361.25
  Hydrophobic surface: 467.584  Hydrophilic surface: 206.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02325713
NCID-ZINC01694535