MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00342425

Type: Tautomer
Formula: C₁₉H₂₀N₂

SMILES:

[nH]1cc(c2c1cccc2)CCNC\C=C\c1ccccc1

InChI:

InChI=1/C19H20N2/c1-2-7-16(8-3-1)9-6-13-20-14-12-17-15-21-19-11-5-4-10-18(17)19/h1-11,15,20-21H,12-14H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1285 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -3.75047	SlogP: 4.01337	Reactive groups: 0

Topological Properties
Globularity: 0.0257456	Sterimol/B1: 2.55644	Sterimol/B2: 3.92422	Sterimol/B3: 4.66333
Sterimol/B4: 4.83485	Sterimol/L: 19.0081

Surface and Volume Properties
Accessible surface: 584.996	Positive charged surface: 354.977	Negative charged surface: 225.196	Volume: 297.25
Hydrophobic surface: 500.813	Hydrophilic surface: 84.183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Parent related molecule:

MMs00342424
ASINEX-ZINC04488621