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MMsINC code: MMs01959190

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1OC)C(CN)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H24N2O2/c1-13(2)24-19-9-8-14(10-20(19)23-3)16(11-21)17-12-22-18-7-5-4-6-15(17)18/h4-10,12-13,16,22H,11,21H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.113 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.79881	SlogP: 4.0543	Reactive groups: 0

Topological Properties
Globularity: 0.181619	Sterimol/B1: 4.14476	Sterimol/B2: 4.25403	Sterimol/B3: 5.52176
Sterimol/B4: 6.48284	Sterimol/L: 16.0791

Surface and Volume Properties
Accessible surface: 614.94	Positive charged surface: 428.558	Negative charged surface: 181.819	Volume: 333.125
Hydrophobic surface: 464.329	Hydrophilic surface: 150.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01959191
IBS-ZINC06645698