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MMsINC code: MMs00927632

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N(CC)c1ccccc1C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9941 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.43147	SlogP: 4.52979	Reactive groups: 0

Topological Properties
Globularity: 0.152822	Sterimol/B1: 3.82705	Sterimol/B2: 4.66846	Sterimol/B3: 4.78677
Sterimol/B4: 7.80272	Sterimol/L: 15.2598

Surface and Volume Properties
Accessible surface: 617.285	Positive charged surface: 376.839	Negative charged surface: 236.583	Volume: 366.625
Hydrophobic surface: 492.413	Hydrophilic surface: 124.872

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

MMs00927633
CHEMDIV-ZINC04116202