MMsINC Database Search


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

MMsINC code: MMs02817465

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCC)Cn1c2c(cc1-c1ccccc1)cccc2

InChI:

InChI=1/C19H20N2O/c1-2-12-20-19(22)14-21-17-11-7-6-10-16(17)13-18(21)15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5405 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.66552	SlogP: 4.1009	Reactive groups: 0

Topological Properties
Globularity: 0.0585962	Sterimol/B1: 2.2925	Sterimol/B2: 4.20138	Sterimol/B3: 5.69091
Sterimol/B4: 7.98419	Sterimol/L: 14.8508

Surface and Volume Properties
Accessible surface: 560.649	Positive charged surface: 341.771	Negative charged surface: 213.605	Volume: 304.25
Hydrophobic surface: 501.446	Hydrophilic surface: 59.203

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.