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


NCID-ZINC05390483

 MMsINC code: MMs02458422
Type: Neutral
Formula: C23H29N2+
SMILES:   [NH+]12C(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/p+1/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)=68.4122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.499 g/mol  logS: -4.54994  SlogP: 3.57627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164005  Sterimol/B1: 2.48404  Sterimol/B2: 3.78438  Sterimol/B3: 4.26121
  Sterimol/B4: 9.56667  Sterimol/L: 14.73 
 
 Surface and Volume Properties
  Accessible surface: 588.124  Positive charged surface: 428.82  Negative charged surface: 159.305  Volume: 359.875
  Hydrophobic surface: 565.82  Hydrophilic surface: 22.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02458423
NCID-ZINC05390483