MMsINC Database Search


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

MMsINC code: MMs01014111

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

OC(=O)CCCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H21NO2/c1-15-9-11-16(12-10-15)13-21-14-17(5-4-8-20(22)23)18-6-2-3-7-19(18)21/h2-3,6-7,9-12,14H,4-5,8,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2334 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -3.92517	SlogP: 4.67169	Reactive groups: 0

Topological Properties
Globularity: 0.0750557	Sterimol/B1: 2.14185	Sterimol/B2: 3.23755	Sterimol/B3: 5.35841
Sterimol/B4: 7.42784	Sterimol/L: 18.0792

Surface and Volume Properties
Accessible surface: 589.736	Positive charged surface: 358.073	Negative charged surface: 226.845	Volume: 317.875
Hydrophobic surface: 470.815	Hydrophilic surface: 118.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01014112
CHEMDIV-ZINC06751206