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


CHEMDIV-ZINC03648906

 MMsINC code: MMs00913875
Type: Neutral
Formula: C18H26N2O2
SMILES:   OC(CNCCO)Cn1c2CCCCc2c2cc(ccc12)C
InChI:   InChI=1/C18H26N2O2/c1-13-6-7-18-16(10-13)15-4-2-3-5-17(15)20(18)12-14(22)11-19-8-9-21/h6-7,10,14,19,21-22H,2-5,8-9,11-12H2,1H3/t14-/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)=59.8312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -2.49338  SlogP: 2.03766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699965  Sterimol/B1: 2.46816  Sterimol/B2: 3.03338  Sterimol/B3: 4.13965
  Sterimol/B4: 9.45642  Sterimol/L: 16.0197 
 
 Surface and Volume Properties
  Accessible surface: 584.066  Positive charged surface: 443.368  Negative charged surface: 135.07  Volume: 315
  Hydrophobic surface: 486.044  Hydrophilic surface: 98.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00913876
CHEMDIV-ZINC03648906