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


CHEMDIV-ZINC05043638

 MMsINC code: MMs00982831
Type: Neutral
Formula: C27H37N3O2
SMILES:   o1c(nc(CN2CCC(CC2)C(=O)NCCC=2CCCCC=2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C27H37N3O2/c1-3-21-9-11-24(12-10-21)27-29-25(20(2)32-27)19-30-17-14-23(15-18-30)26(31)28-16-13-22-7-5-4-6-8-22/h7,9-12,23H,3-6,8,13-19H2,1-2H3,(H,28,31)

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)=71.9775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -6.66075  SlogP: 5.69749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514777  Sterimol/B1: 2.22603  Sterimol/B2: 3.57726  Sterimol/B3: 5.49988
  Sterimol/B4: 10.2057  Sterimol/L: 22.7153 
 
 Surface and Volume Properties
  Accessible surface: 807.145  Positive charged surface: 587.304  Negative charged surface: 219.841  Volume: 458.5
  Hydrophobic surface: 700.002  Hydrophilic surface: 107.143
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00982832
CHEMDIV-ZINC05043638