MMsINC Database Search


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

MMsINC code: MMs02195767

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O/c1-14-9-11-16(12-10-14)21-19(22)8-4-5-15-13-20-18-7-3-2-6-17(15)18/h2-3,6-7,9-13,20H,4-5,8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5823 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.26385	SlogP: 4.43769	Reactive groups: 0

Topological Properties
Globularity: 0.0760172	Sterimol/B1: 3.02053	Sterimol/B2: 3.10145	Sterimol/B3: 4.72949
Sterimol/B4: 5.55525	Sterimol/L: 17.9763

Surface and Volume Properties
Accessible surface: 587.891	Positive charged surface: 365.76	Negative charged surface: 217.016	Volume: 301.5
Hydrophobic surface: 497.752	Hydrophilic surface: 90.139

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:

Ions/Tautomers related molecules: no related molecules available.