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MMsINC code: MMs00927626

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N(C)c1cc(ccc1C)C)CC

InChI:

InChI=1/C22H24N2O3/c1-5-24-18-9-7-6-8-16(18)17(21(24)22(26)27)13-20(25)23(4)19-12-14(2)10-11-15(19)3/h6-12H,5,13H2,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3746 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.57818	SlogP: 4.44811	Reactive groups: 0

Topological Properties
Globularity: 0.117903	Sterimol/B1: 3.76206	Sterimol/B2: 3.77469	Sterimol/B3: 4.53347
Sterimol/B4: 7.84725	Sterimol/L: 15.4283

Surface and Volume Properties
Accessible surface: 627.318	Positive charged surface: 402.68	Negative charged surface: 221.174	Volume: 363.25
Hydrophobic surface: 518.92	Hydrophilic surface: 108.398

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00927627
CHEMDIV-ZINC04116194