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


NCID-ZINC04416748

 MMsINC code: MMs02386485
Type: Neutral
Formula: C25H45NO
SMILES:   Oc1c(cc(cc1CN(C)C)C(CCCCCC)C)C(CCCCCC)C
InChI:   InChI=1/C25H45NO/c1-7-9-11-13-15-20(3)22-17-23(19-26(5)6)25(27)24(18-22)21(4)16-14-12-10-8-2/h17-18,20-21,27H,7-16,19H2,1-6H3/t20-,21+/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)=62.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.641 g/mol  logS: -8.74185  SlogP: 7.868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706581  Sterimol/B1: 2.48342  Sterimol/B2: 4.30286  Sterimol/B3: 4.71286
  Sterimol/B4: 11.6946  Sterimol/L: 22.1738 
 
 Surface and Volume Properties
  Accessible surface: 797.515  Positive charged surface: 656.526  Negative charged surface: 140.988  Volume: 444.125
  Hydrophobic surface: 676.308  Hydrophilic surface: 121.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02386486
NCID-ZINC04416748