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


PUBCHEM-ZINC03686971

 MMsINC code: MMs03041750
Type: Neutral
Formula: C23H31N3O
SMILES:   O(C)c1cc2c([nH]c(-c3ccc(N(CC)CC)cc3)c2CCCCN)cc1
InChI:   InChI=1/C23H31N3O/c1-4-26(5-2)18-11-9-17(10-12-18)23-20(8-6-7-15-24)21-16-19(27-3)13-14-22(21)25-23/h9-14,16,25H,4-8,15,24H2,1-3H3

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)=78.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -4.8321  SlogP: 4.97107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636601  Sterimol/B1: 2.60213  Sterimol/B2: 2.60284  Sterimol/B3: 4.47587
  Sterimol/B4: 10.514  Sterimol/L: 18.2054 
 
 Surface and Volume Properties
  Accessible surface: 688.447  Positive charged surface: 513.655  Negative charged surface: 170.174  Volume: 391.125
  Hydrophobic surface: 526.924  Hydrophilic surface: 161.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03041751
PUBCHEM-ZINC03686971