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


CHEMBRIDGE-ZINC03003418

 MMsINC code: MMs00751332
Type: Neutral
Formula: C21H29NO
SMILES:   O(CCCNC(C)C)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C21H29NO/c1-17(2)22-15-8-16-23-20-13-11-19(12-14-20)21(3,4)18-9-6-5-7-10-18/h5-7,9-14,17,22H,8,15-16H2,1-4H3

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)=82.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -5.20521  SlogP: 4.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467734  Sterimol/B1: 3.45862  Sterimol/B2: 3.68332  Sterimol/B3: 4.42508
  Sterimol/B4: 5.5007  Sterimol/L: 19.8228 
 
 Surface and Volume Properties
  Accessible surface: 634.897  Positive charged surface: 431.005  Negative charged surface: 203.892  Volume: 345.5
  Hydrophobic surface: 541.605  Hydrophilic surface: 93.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00751333
CHEMBRIDGE-ZINC03003418