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MMsINC code: MMs00839491

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

OC(=O)c1c2c(nc(-c3ccc(cc3)C(C)C)c1C)cccc2

InChI:

InChI=1/C20H19NO2/c1-12(2)14-8-10-15(11-9-14)19-13(3)18(20(22)23)16-6-4-5-7-17(16)21-19/h4-12H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.527 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -6.00283	SlogP: 5.03182	Reactive groups: 0

Topological Properties
Globularity: 0.0431442	Sterimol/B1: 2.64785	Sterimol/B2: 3.0649	Sterimol/B3: 3.51656
Sterimol/B4: 7.6573	Sterimol/L: 16.117

Surface and Volume Properties
Accessible surface: 555.33	Positive charged surface: 320.916	Negative charged surface: 227.382	Volume: 305.875
Hydrophobic surface: 417.53	Hydrophilic surface: 137.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00839492
CHEMDIV-ZINC00205281