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


NCID-ZINC04429920

 MMsINC code: MMs02387860
Type: Neutral
Formula: C25H35N3O
SMILES:   OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1CN1CCCCC1
InChI:   InChI=1/C25H35N3O/c29-24-9-8-17-15-28-13-10-19-18-6-2-3-7-22(18)26-25(19)23(28)14-20(17)21(24)16-27-11-4-1-5-12-27/h2-3,6-7,17,20-21,23-24,26,29H,1,4-5,8-16H2/t17-,20+,21+,23+,24-/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)=88.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.575 g/mol  logS: -3.4645  SlogP: 4.05547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777381  Sterimol/B1: 3.54704  Sterimol/B2: 3.81709  Sterimol/B3: 4.21021
  Sterimol/B4: 8.16953  Sterimol/L: 17.9141 
 
 Surface and Volume Properties
  Accessible surface: 660.528  Positive charged surface: 518.389  Negative charged surface: 136.295  Volume: 402.25
  Hydrophobic surface: 611.45  Hydrophilic surface: 49.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02387861
NCID-ZINC04429920