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


PUBCHEM-ZINC04635359

 MMsINC code: MMs03143904
Type: Neutral
Formula: C21H31N3O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CNC(C)C
InChI:   InChI=1/C21H31N3O/c1-14(2)22-12-16(25)13-23-9-10-24-19-8-7-15(3)11-18(19)17-5-4-6-20(23)21(17)24/h7-8,11,14,16,20,22,25H,4-6,9-10,12-13H2,1-3H3/t16-,20+/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)=81.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -3.02215  SlogP: 3.36349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382064  Sterimol/B1: 2.76185  Sterimol/B2: 4.17112  Sterimol/B3: 4.41319
  Sterimol/B4: 6.05688  Sterimol/L: 19.7732 
 
 Surface and Volume Properties
  Accessible surface: 638.819  Positive charged surface: 474.905  Negative charged surface: 158.886  Volume: 360.75
  Hydrophobic surface: 546.26  Hydrophilic surface: 92.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03143905
PUBCHEM-ZINC04635359