MMsINC Database Search


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MMsINC code: MMs00927634

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N(C)c1cc(ccc1)C)CC

InChI:

InChI=1/C21H22N2O3/c1-4-23-18-11-6-5-10-16(18)17(20(23)21(25)26)13-19(24)22(3)15-9-7-8-14(2)12-15/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)=81.3873 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.41771	SlogP: 4.13969	Reactive groups: 0

Topological Properties
Globularity: 0.107762	Sterimol/B1: 3.86458	Sterimol/B2: 4.30674	Sterimol/B3: 4.55095
Sterimol/B4: 7.29506	Sterimol/L: 16.6012

Surface and Volume Properties
Accessible surface: 615.753	Positive charged surface: 394.886	Negative charged surface: 217.323	Volume: 346.875
Hydrophobic surface: 508.328	Hydrophilic surface: 107.425

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

MMs00927635
CHEMDIV-ZINC04116203