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


CHEMBRIDGE-ZINC02825350

 MMsINC code: MMs00720916
Type: Ionized
Formula: C21H30NO+
SMILES:   O(CC[NH2+]C(CC)C)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C21H29NO/c1-5-17(2)22-15-16-23-20-13-11-19(12-14-20)21(3,4)18-9-7-6-8-10-18/h6-14,17,22H,5,15-16H2,1-4H3/p+1/t17-/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)=74.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.477 g/mol  logS: -5.18082  SlogP: 3.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709969  Sterimol/B1: 2.98059  Sterimol/B2: 3.03752  Sterimol/B3: 5.27047
  Sterimol/B4: 7.07431  Sterimol/L: 16.74 
 
 Surface and Volume Properties
  Accessible surface: 630.355  Positive charged surface: 443.587  Negative charged surface: 186.768  Volume: 356.75
  Hydrophobic surface: 545.56  Hydrophilic surface: 84.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00720915
CHEMBRIDGE-ZINC02825350