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


PUBCHEM-ZINC03739852

 MMsINC code: MMs03066067
Type: Neutral
Formula: C23H25N3O
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2C)c1CCCCN
InChI:   InChI=1/C23H25N3O/c1-15-7-5-9-16-17(8-3-4-13-24)22(26-21(15)16)19-11-12-20(27-2)23-18(19)10-6-14-25-23/h5-7,9-12,14,26H,3-4,8,13,24H2,1-2H3

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)=91.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -4.99928  SlogP: 4.98149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253913  Sterimol/B1: 2.19112  Sterimol/B2: 2.93467  Sterimol/B3: 6.87738
  Sterimol/B4: 11.1842  Sterimol/L: 15.7396 
 
 Surface and Volume Properties
  Accessible surface: 651.113  Positive charged surface: 477.682  Negative charged surface: 166.26  Volume: 368.375
  Hydrophobic surface: 543.932  Hydrophilic surface: 107.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03066068
PUBCHEM-ZINC03739852