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


IBS-ZINC04863056

 MMsINC code: MMs01902637
Type: Neutral
Formula: C19H26N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCN(C(C)C)C(C)C
InChI:   InChI=1/C19H26N4O/c1-12(2)23(13(3)4)9-8-22-11-20-17-15-10-14(5)6-7-16(15)21-18(17)19(22)24/h6-7,10-13,21H,8-9H2,1-5H3

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)=79.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -4.10521  SlogP: 3.71072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579281  Sterimol/B1: 2.36752  Sterimol/B2: 3.5203  Sterimol/B3: 4.74442
  Sterimol/B4: 5.47865  Sterimol/L: 17.5951 
 
 Surface and Volume Properties
  Accessible surface: 590.458  Positive charged surface: 382.155  Negative charged surface: 202.756  Volume: 333.375
  Hydrophobic surface: 421.467  Hydrophilic surface: 168.991
 
 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


MMs01902638
IBS-ZINC04863056