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MMsINC code: MMs01278729

Type: Tautomer
Formula: C₂₀H₂₅N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CNCc2ccccc2OC)cc1

InChI:

InChI=1/C20H25N3O3/c1-25-19-5-3-2-4-16(19)14-21-15-20(24)22-17-6-8-18(9-7-17)23-10-12-26-13-11-23/h2-9,21H,10-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.31 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -3.39108	SlogP: 2.5265	Reactive groups: 0

Topological Properties
Globularity: 0.0674181	Sterimol/B1: 2.42811	Sterimol/B2: 2.47037	Sterimol/B3: 5.68952
Sterimol/B4: 7.11769	Sterimol/L: 19.6119

Surface and Volume Properties
Accessible surface: 661.93	Positive charged surface: 498.335	Negative charged surface: 163.596	Volume: 351
Hydrophobic surface: 571.013	Hydrophilic surface: 90.917

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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Parent related molecule:

MMs01278728
ENAMINE-ZINC02655713