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


NCID-ZINC05048143

 MMsINC code: MMs02432511
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C(=O)C=1C2C(CCC=1)CN1C(C2)c2[nH]c3c(c2CC1)cccc3)C
InChI:   InChI=1/C21H24N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-3,6-8,13,17,19,22H,4-5,9-12H2,1H3/t13-,17+,19+/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)=58.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -3.536  SlogP: 3.69187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117618  Sterimol/B1: 2.06544  Sterimol/B2: 2.71561  Sterimol/B3: 5.39785
  Sterimol/B4: 8.96719  Sterimol/L: 14.6746 
 
 Surface and Volume Properties
  Accessible surface: 579.072  Positive charged surface: 426.821  Negative charged surface: 146.025  Volume: 332.5
  Hydrophobic surface: 511.162  Hydrophilic surface: 67.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02432512
NCID-ZINC05048143