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MMsINC code: MMs01672295

Type: Tautomer
Formula: C₁₆H₂₅N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NC(=O)C(NCCCO)C)cc1

InChI:

InChI=1/C16H25N3O3/c1-13(17-7-2-10-20)16(21)18-14-3-5-15(6-4-14)19-8-11-22-12-9-19/h3-6,13,17,20H,2,7-12H2,1H3,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.432 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -1.89924	SlogP: 0.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0454702	Sterimol/B1: 2.31174	Sterimol/B2: 2.50836	Sterimol/B3: 5.16085
Sterimol/B4: 5.33229	Sterimol/L: 19.819

Surface and Volume Properties
Accessible surface: 594.821	Positive charged surface: 456.291	Negative charged surface: 138.53	Volume: 308.375
Hydrophobic surface: 445.074	Hydrophilic surface: 149.747

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01672294
ENAMINE-ZINC06552497