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


KEYORGANICS-ZINC03016084

 MMsINC code: MMs02111273
Type: Neutral
Formula: C21H23N5O
SMILES:   O=C(n1nccc1-c1ccc(N2CCN(CC2)C)cc1)Nc1ccccc1
InChI:   InChI=1/C21H23N5O/c1-24-13-15-25(16-14-24)19-9-7-17(8-10-19)20-11-12-22-26(20)21(27)23-18-5-3-2-4-6-18/h2-12H,13-16H2,1H3,(H,23,27)

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)=199.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -4.13664  SlogP: 3.3821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279896  Sterimol/B1: 2.51503  Sterimol/B2: 3.39951  Sterimol/B3: 4.55712
  Sterimol/B4: 8.43275  Sterimol/L: 17.777 
 
 Surface and Volume Properties
  Accessible surface: 637.945  Positive charged surface: 459.885  Negative charged surface: 178.06  Volume: 357.5
  Hydrophobic surface: 575.181  Hydrophilic surface: 62.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02111274
KEYORGANICS-ZINC03016084