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


ENAMINE-ZINC03406862

 MMsINC code: MMs01423340
Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(NC(CCC)C)c1cc2c3CC(CCc3[nH]c2cc1)C
InChI:   InChI=1/C19H26N2O/c1-4-5-13(3)20-19(22)14-7-9-18-16(11-14)15-10-12(2)6-8-17(15)21-18/h7,9,11-13,21H,4-6,8,10H2,1-3H3,(H,20,22)/t12-,13+/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)=40.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -4.79635  SlogP: 4.21104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055208  Sterimol/B1: 2.4751  Sterimol/B2: 3.63225  Sterimol/B3: 5.28143
  Sterimol/B4: 5.64376  Sterimol/L: 17.5721 
 
 Surface and Volume Properties
  Accessible surface: 591.335  Positive charged surface: 419.132  Negative charged surface: 166.749  Volume: 319.25
  Hydrophobic surface: 466.731  Hydrophilic surface: 124.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.