MMsINC Database Search


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

MMsINC code: MMs01074230

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N1CCCCC1)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N2O/c19-16(18-10-4-1-5-11-18)9-8-13-12-17-15-7-3-2-6-14(13)15/h2-3,6-9,12,17H,1,4-5,10-11H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4611 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.97489	SlogP: 3.1936	Reactive groups: 0

Topological Properties
Globularity: 0.0206205	Sterimol/B1: 2.45245	Sterimol/B2: 2.83542	Sterimol/B3: 3.21696
Sterimol/B4: 5.75897	Sterimol/L: 16.3078

Surface and Volume Properties
Accessible surface: 501.713	Positive charged surface: 310.329	Negative charged surface: 185.541	Volume: 261.5
Hydrophobic surface: 422.137	Hydrophilic surface: 79.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.