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


PUBCHEM-ZINC06556741

 MMsINC code: MMs03794640
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1cc(ccc1C)C)C(Cc1ccc(cc1)C)c1[nH]nnn1
InChI:   InChI=1/C19H21N5O/c1-12-5-8-15(9-6-12)11-16(18-21-23-24-22-18)19(25)20-17-10-13(2)4-7-14(17)3/h4-10,16H,11H2,1-3H3,(H,20,25)(H,21,22,23,24)/t16-/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)=81.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.01098  SlogP: 3.08993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483081  Sterimol/B1: 2.83441  Sterimol/B2: 3.95484  Sterimol/B3: 4.63839
  Sterimol/B4: 5.56017  Sterimol/L: 17.4734 
 
 Surface and Volume Properties
  Accessible surface: 599.772  Positive charged surface: 325.719  Negative charged surface: 244.299  Volume: 327.625
  Hydrophobic surface: 511.993  Hydrophilic surface: 87.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03794641
PUBCHEM-ZINC06556741