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


IBS-ZINC04312016

 MMsINC code: MMs01884151
Type: Neutral
Formula: C23H34N4O3
SMILES:   O(CCCC)c1ccc(cc1)CC=1C(=O)NC(=NC=1O)NCCCN1CCCCC1
InChI:   InChI=1/C23H34N4O3/c1-2-3-16-30-19-10-8-18(9-11-19)17-20-21(28)25-23(26-22(20)29)24-12-7-15-27-13-5-4-6-14-27/h8-11H,2-7,12-17H2,1H3,(H3,24,25,26,28,29)

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)=-4.95077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -4.25846  SlogP: 3.12897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412904  Sterimol/B1: 2.2424  Sterimol/B2: 3.79395  Sterimol/B3: 4.42091
  Sterimol/B4: 10.0823  Sterimol/L: 23.0349 
 
 Surface and Volume Properties
  Accessible surface: 775.29  Positive charged surface: 608.84  Negative charged surface: 166.45  Volume: 422.625
  Hydrophobic surface: 601.439  Hydrophilic surface: 173.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01884152
IBS-ZINC04312016