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MMsINC code: MMs01014109

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

OC(=O)CCCc1c2c(n(c1)Cc1ccccc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8264 kcal/mol

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

Topological Properties
Globularity: 0.0744158	Sterimol/B1: 2.44916	Sterimol/B2: 3.53162	Sterimol/B3: 3.5418
Sterimol/B4: 9.04725	Sterimol/L: 16.75

Surface and Volume Properties
Accessible surface: 569.605	Positive charged surface: 339.52	Negative charged surface: 225.778	Volume: 315
Hydrophobic surface: 454.78	Hydrophilic surface: 114.825

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

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Ions/Tautomers related molecules

MMs01014110
CHEMDIV-ZINC06751205