MMsINC Database Search


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MMsINC code: MMs00927630

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C21H22N2O3/c1-4-23-18-12-8-6-10-15(18)16(20(23)21(25)26)13-19(24)22(3)17-11-7-5-9-14(17)2/h5-12H,4,13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7799 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.10426	SlogP: 4.13969	Reactive groups: 0

Topological Properties
Globularity: 0.118283	Sterimol/B1: 3.99359	Sterimol/B2: 4.14031	Sterimol/B3: 4.32044
Sterimol/B4: 7.51918	Sterimol/L: 15.5563

Surface and Volume Properties
Accessible surface: 593.795	Positive charged surface: 374.988	Negative charged surface: 215.536	Volume: 348.75
Hydrophobic surface: 486.502	Hydrophilic surface: 107.293

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

MMs00927631
CHEMDIV-ZINC04116201