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


IFLAB-ZINC02455607

 MMsINC code: MMs01989231
Type: Tautomer
Formula: C18H21N3
SMILES:   [nH]1c2c(cc(cc2)C)c(CCNCc2ncccc2)c1C
InChI:   InChI=1/C18H21N3/c1-13-6-7-18-17(11-13)16(14(2)21-18)8-10-19-12-15-5-3-4-9-20-15/h3-7,9,11,19,21H,8,10,12H2,1-2H3

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)=56.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -2.92674  SlogP: 3.77841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322728  Sterimol/B1: 1.969  Sterimol/B2: 2.78207  Sterimol/B3: 3.39976
  Sterimol/B4: 9.3132  Sterimol/L: 16.8045 
 
 Surface and Volume Properties
  Accessible surface: 575.364  Positive charged surface: 386.968  Negative charged surface: 183.899  Volume: 299
  Hydrophobic surface: 510.567  Hydrophilic surface: 64.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs01989230
IFLAB-ZINC02455607