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MMsINC code: MMs01394747

Type: Tautomer
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1ccccc1N1CCN(CC1)CC(O)COc1ccc(cc1)C#N

InChI:

InChI=1/C21H25N3O3/c1-26-21-5-3-2-4-20(21)24-12-10-23(11-13-24)15-18(25)16-27-19-8-6-17(14-22)7-9-19/h2-9,18,25H,10-13,15-16H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.522 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.40251	SlogP: 2.12878	Reactive groups: 0

Topological Properties
Globularity: 0.0401886	Sterimol/B1: 2.44293	Sterimol/B2: 2.51762	Sterimol/B3: 5.01956
Sterimol/B4: 7.38013	Sterimol/L: 22.21

Surface and Volume Properties
Accessible surface: 685.362	Positive charged surface: 479.678	Negative charged surface: 205.684	Volume: 366.5
Hydrophobic surface: 539.886	Hydrophilic surface: 145.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01394746
ENAMINE-ZINC03359143