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


KEYORGANICS-ZINC01385872

 MMsINC code: MMs02096240
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2cc(C)c(cc2n1)C)c1ccccc1
InChI:   InChI=1/C24H23N3O/c1-16-13-20-21(14-17(16)2)26-23(25-20)22(15-18-9-5-3-6-10-18)27-24(28)19-11-7-4-8-12-19/h3-14,22H,15H2,1-2H3,(H,25,26)(H,27,28)/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)=99.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -6.32764  SlogP: 4.98901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315063  Sterimol/B1: 3.19317  Sterimol/B2: 3.19541  Sterimol/B3: 4.58126
  Sterimol/B4: 7.9093  Sterimol/L: 16.7613 
 
 Surface and Volume Properties
  Accessible surface: 648.267  Positive charged surface: 381.386  Negative charged surface: 266.88  Volume: 374.25
  Hydrophobic surface: 599.203  Hydrophilic surface: 49.064
 
 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.