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


ENAMINE-ZINC03380766

 MMsINC code: MMs01406769
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(CC(O)CNCCCn1nc(cc1C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H29N3O2/c1-18-15-19(2)26(25-18)14-6-13-24-16-22(27)17-28-23-11-9-21(10-12-23)20-7-4-3-5-8-20/h3-5,7-12,15,22,24,27H,6,13-14,16-17H2,1-2H3/t22-/m1/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)=97.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.37898  SlogP: 3.85294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235372  Sterimol/B1: 2.17916  Sterimol/B2: 2.90286  Sterimol/B3: 5.28076
  Sterimol/B4: 5.4385  Sterimol/L: 25.3946 
 
 Surface and Volume Properties
  Accessible surface: 741.22  Positive charged surface: 473.529  Negative charged surface: 256.335  Volume: 397
  Hydrophobic surface: 654.482  Hydrophilic surface: 86.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01406770
ENAMINE-ZINC03380766