MMsINC Database Search


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

MMsINC code: MMs00104192

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NC(C)c1ccccc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O/c1-14(15-7-3-2-4-8-15)21-19(22)12-11-16-13-20-18-10-6-5-9-17(16)18/h2-10,13-14,20H,11-12H2,1H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3867 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.85941	SlogP: 4.07337	Reactive groups: 0

Topological Properties
Globularity: 0.0671189	Sterimol/B1: 2.22863	Sterimol/B2: 3.35809	Sterimol/B3: 4.3001
Sterimol/B4: 7.03894	Sterimol/L: 16.5484

Surface and Volume Properties
Accessible surface: 577.62	Positive charged surface: 341.031	Negative charged surface: 231.714	Volume: 303.125
Hydrophobic surface: 475.062	Hydrophilic surface: 102.558

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

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.