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MMsINC code: MMs00075014

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O1C=C(C(=O)c2c1c(CN(CC)CC)c(O)cc2)c1ccccc1

InChI:

InChI=1/C20H21NO3/c1-3-21(4-2)12-16-18(22)11-10-15-19(23)17(13-24-20(15)16)14-8-6-5-7-9-14/h5-11,13,22H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7887 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.4232	SlogP: 4.1166	Reactive groups: 1

Topological Properties
Globularity: 0.0721712	Sterimol/B1: 2.2001	Sterimol/B2: 3.41733	Sterimol/B3: 3.66028
Sterimol/B4: 8.40614	Sterimol/L: 16.3796

Surface and Volume Properties
Accessible surface: 560.347	Positive charged surface: 350.643	Negative charged surface: 209.704	Volume: 322.25
Hydrophobic surface: 446.397	Hydrophilic surface: 113.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00075015
ASINEX-ZINC00101467