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


NCID-ZINC05390483

 MMsINC code: MMs02458423
Type: Tautomer
Formula: C23H28N2
SMILES:   N12C(CCCC1)C(CCC2)CN1c2c(Cc3c1cccc3)cccc2
InChI:   InChI=1/C23H28N2/c1-3-12-22-18(8-1)16-19-9-2-4-13-23(19)25(22)17-20-10-7-15-24-14-6-5-11-21(20)24/h1-4,8-9,12-13,20-21H,5-7,10-11,14-17H2/t20-,21-/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)=82.7019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.491 g/mol  logS: -4.57433  SlogP: 4.99337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13907  Sterimol/B1: 2.436  Sterimol/B2: 3.51686  Sterimol/B3: 4.20525
  Sterimol/B4: 9.37352  Sterimol/L: 14.1756 
 
 Surface and Volume Properties
  Accessible surface: 576.343  Positive charged surface: 412.196  Negative charged surface: 164.148  Volume: 351
  Hydrophobic surface: 568.502  Hydrophilic surface: 7.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02458422
NCID-ZINC05390483