MMsINC Database Search


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

MMsINC code: MMs00711977

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)C2C1CCCC2

InChI:

InChI=1/C18H20N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h3-5,8,11,14-15,19H,1-2,6-7,9-10H2/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6554 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.40832	SlogP: 2.88557	Reactive groups: 0

Topological Properties
Globularity: 0.0494437	Sterimol/B1: 2.56172	Sterimol/B2: 3.25377	Sterimol/B3: 3.64246
Sterimol/B4: 6.8621	Sterimol/L: 15.6903

Surface and Volume Properties
Accessible surface: 534.302	Positive charged surface: 343.837	Negative charged surface: 185.746	Volume: 289
Hydrophobic surface: 430.858	Hydrophilic surface: 103.444

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

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.