MMsINC Database Search


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MMsINC code: MMs01019444

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1ccc(OC)cc1CNC(=O)c1n(c-2c(c1)C(=O)Nc1c-2cccc1)C

InChI:

InChI=1/C22H21N3O4/c1-25-18(11-16-20(25)15-6-4-5-7-17(15)24-21(16)26)22(27)23-12-13-10-14(28-2)8-9-19(13)29-3/h4-11H,12H2,1-3H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.219 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.60949	SlogP: 3.8306	Reactive groups: 0

Topological Properties
Globularity: 0.116496	Sterimol/B1: 4.7278	Sterimol/B2: 4.99413	Sterimol/B3: 5.48374
Sterimol/B4: 5.88974	Sterimol/L: 17.5278

Surface and Volume Properties
Accessible surface: 649.562	Positive charged surface: 432.773	Negative charged surface: 216.788	Volume: 364.75
Hydrophobic surface: 507.062	Hydrophilic surface: 142.5

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.