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


AURORAFEINCHEMIE-ZINC06664276

 MMsINC code: MMs00477321
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)Cc1ccccc1C
InChI:   InChI=1/C24H23N3O/c1-17-9-5-6-12-19(17)16-23(28)25-22(15-18-10-3-2-4-11-18)24-26-20-13-7-8-14-21(20)27-24/h2-14,22H,15-16H2,1H3,(H,25,28)(H,26,27)/t22-/m0/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)=97.8693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -5.91519  SlogP: 4.60946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758642  Sterimol/B1: 2.29187  Sterimol/B2: 2.37844  Sterimol/B3: 4.78628
  Sterimol/B4: 8.81638  Sterimol/L: 17.8801 
 
 Surface and Volume Properties
  Accessible surface: 631.234  Positive charged surface: 379.231  Negative charged surface: 252.003  Volume: 373.875
  Hydrophobic surface: 583.739  Hydrophilic surface: 47.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.