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


PEAKDALE-ZINC01742820

 MMsINC code: MMs02615444
Type: Neutral
Formula: C23H28N4O2
SMILES:   O=C(NCC=C)C1N(Cc2c(-n3c1ccc3)cccc2)C1CCN(CC1)C(=O)C
InChI:   InChI=1/C23H28N4O2/c1-3-12-24-23(29)22-21-9-6-13-26(21)20-8-5-4-7-18(20)16-27(22)19-10-14-25(15-11-19)17(2)28/h3-9,13,19,22H,1,10-12,14-16H2,2H3,(H,24,29)/t22-/m0/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)=175.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -2.98786  SlogP: 3.009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237617  Sterimol/B1: 2.74453  Sterimol/B2: 4.25345  Sterimol/B3: 4.89259
  Sterimol/B4: 10.8101  Sterimol/L: 15.2794 
 
 Surface and Volume Properties
  Accessible surface: 635.14  Positive charged surface: 402.706  Negative charged surface: 232.435  Volume: 384
  Hydrophobic surface: 489.125  Hydrophilic surface: 146.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02615445
PEAKDALE-ZINC01742820