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


IBS-ZINC02286013

 MMsINC code: MMs01823922
Type: Neutral
Formula: C20H23NO
SMILES:   OC1C2CCCC1C(NC2c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23NO/c22-20-16-12-7-13-17(20)19(15-10-5-2-6-11-15)21-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-22H,7,12-13H2/t16-,17+,18-,19-,20+/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)=102.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -4.05984  SlogP: 4.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168844  Sterimol/B1: 2.83697  Sterimol/B2: 3.08586  Sterimol/B3: 4.55275
  Sterimol/B4: 7.44925  Sterimol/L: 14.3394 
 
 Surface and Volume Properties
  Accessible surface: 511.479  Positive charged surface: 333.122  Negative charged surface: 178.357  Volume: 302.5
  Hydrophobic surface: 466.992  Hydrophilic surface: 44.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01823923
IBS-ZINC02286013