MMsINC Database Search


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MMsINC code: MMs03499588

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccc(OC)cc1

InChI:

InChI=1/C22H27N3O3/c1-4-28-20-11-7-18(8-12-20)21-16-24-22(25(21)13-14-26-2)23-15-17-5-9-19(27-3)10-6-17/h5-12,16H,4,13-15H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.029 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -5.015	SlogP: 4.7487	Reactive groups: 0

Topological Properties
Globularity: 0.0380778	Sterimol/B1: 3.08552	Sterimol/B2: 4.46159	Sterimol/B3: 4.62535
Sterimol/B4: 6.80784	Sterimol/L: 22.5945

Surface and Volume Properties
Accessible surface: 715.455	Positive charged surface: 539.497	Negative charged surface: 175.958	Volume: 384.75
Hydrophobic surface: 630.615	Hydrophilic surface: 84.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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.