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MMsINC code: MMs01453203

Type: Tautomer
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C(=O)Cn1c2c(nc1C)cccc2)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C22H25N3O3/c1-16(12-13-18-8-4-3-5-9-18)23-21(26)15-28-22(27)14-25-17(2)24-19-10-6-7-11-20(19)25/h3-11,16H,12-15H2,1-2H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7491 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.62997	SlogP: 3.29179	Reactive groups: 1

Topological Properties
Globularity: 0.0414766	Sterimol/B1: 2.84512	Sterimol/B2: 2.91871	Sterimol/B3: 4.54823
Sterimol/B4: 8.10659	Sterimol/L: 19.9874

Surface and Volume Properties
Accessible surface: 717.196	Positive charged surface: 437.212	Negative charged surface: 279.984	Volume: 381.25
Hydrophobic surface: 602.695	Hydrophilic surface: 114.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01453202
ENAMINE-ZINC03454631