MMsINC Database Search


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MMsINC code: MMs01072027

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)CCNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O2/c1-4-25-18-8-5-16(6-9-18)11-12-22-21(24)17-7-10-20-19(13-17)14(2)15(3)23-20/h5-10,13,23H,4,11-12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3006 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.50173	SlogP: 4.15591	Reactive groups: 0

Topological Properties
Globularity: 0.0221606	Sterimol/B1: 3.08604	Sterimol/B2: 3.24441	Sterimol/B3: 4.32562
Sterimol/B4: 5.68862	Sterimol/L: 22.272

Surface and Volume Properties
Accessible surface: 662.549	Positive charged surface: 417.681	Negative charged surface: 239.363	Volume: 347.75
Hydrophobic surface: 556.829	Hydrophilic surface: 105.72

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.