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


IFLAB-ZINC00072054

 MMsINC code: MMs01972822
Type: Tautomer
Formula: C23H23N3
SMILES:   [nH]1c2c(cccc2)c(C(Nc2nccc(c2)C)c2ccc(cc2)C)c1C
InChI:   InChI=1/C23H23N3/c1-15-8-10-18(11-9-15)23(26-21-14-16(2)12-13-24-21)22-17(3)25-20-7-5-4-6-19(20)22/h4-14,23,25H,1-3H3,(H,24,26)/t23-/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)=80.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.458 g/mol  logS: -5.32139  SlogP: 5.78516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338047  Sterimol/B1: 2.03996  Sterimol/B2: 4.35544  Sterimol/B3: 6.00759
  Sterimol/B4: 9.85112  Sterimol/L: 14.7528 
 
 Surface and Volume Properties
  Accessible surface: 626.11  Positive charged surface: 380.192  Negative charged surface: 241.939  Volume: 357.625
  Hydrophobic surface: 569.341  Hydrophilic surface: 56.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01972821
IFLAB-ZINC00072054