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


IBS-ZINC02097001

 MMsINC code: MMs01783829
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)CN1CCCCC1C)C
InChI:   InChI=1/C21H27N3O3/c1-14-7-5-6-10-23(14)13-20(25)24-12-18-16(11-19(24)21(26)27-2)15-8-3-4-9-17(15)22-18/h3-4,8-9,14,19,22H,5-7,10-13H2,1-2H3/t14-,19+/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)=112.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.43913  SlogP: 2.73497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720512  Sterimol/B1: 2.4041  Sterimol/B2: 2.42559  Sterimol/B3: 5.19596
  Sterimol/B4: 9.8129  Sterimol/L: 17.3266 
 
 Surface and Volume Properties
  Accessible surface: 633.959  Positive charged surface: 465.905  Negative charged surface: 162.368  Volume: 360.5
  Hydrophobic surface: 542.99  Hydrophilic surface: 90.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01783830
IBS-ZINC02097001