MMsINC Database Search


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MMsINC code: MMs01446789

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

o1nc(C)c(COc2ccc(cc2)CC(=O)Nc2ccc(NC(=O)C)cc2)c1C

InChI:

InChI=1/C22H23N3O4/c1-14-21(15(2)29-25-14)13-28-20-10-4-17(5-11-20)12-22(27)24-19-8-6-18(7-9-19)23-16(3)26/h4-11H,12-13H2,1-3H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.695 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.7172	SlogP: 4.27641	Reactive groups: 0

Topological Properties
Globularity: 0.0284997	Sterimol/B1: 3.60747	Sterimol/B2: 3.93635	Sterimol/B3: 4.04749
Sterimol/B4: 6.81721	Sterimol/L: 21.8753

Surface and Volume Properties
Accessible surface: 710.732	Positive charged surface: 422.788	Negative charged surface: 287.945	Volume: 379.25
Hydrophobic surface: 587.135	Hydrophilic surface: 123.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.