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


CHEMBRIDGE-ZINC04119597

 MMsINC code: MMs00762084
Type: Neutral
Formula: C20H25NO
SMILES:   OC1C(C)C(N(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-14-18(16-10-6-4-7-11-16)21(3)19(15(2)20(14)22)17-12-8-5-9-13-17/h4-15,18-20,22H,1-3H3/t14-,15-,18-,19+,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)=91.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.77761  SlogP: 4.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178222  Sterimol/B1: 2.64874  Sterimol/B2: 3.79611  Sterimol/B3: 3.88848
  Sterimol/B4: 6.84022  Sterimol/L: 14.1033 
 
 Surface and Volume Properties
  Accessible surface: 527.121  Positive charged surface: 349.221  Negative charged surface: 177.901  Volume: 312.125
  Hydrophobic surface: 457.245  Hydrophilic surface: 69.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00762085
CHEMBRIDGE-ZINC04119597