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MMsINC code: MMs01299347

Type: Tautomer
Formula: C₁₆H₂₁N₃O₃

SMILES:

O(C(=O)c1nc([nH]c1C)C(O)c1ccc(N(C)C)cc1)CC

InChI:

InChI=1/C16H21N3O3/c1-5-22-16(21)13-10(2)17-15(18-13)14(20)11-6-8-12(9-7-11)19(3)4/h6-9,14,20H,5H2,1-4H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0879 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.4625	SlogP: 2.13802	Reactive groups: 0

Topological Properties
Globularity: 0.109665	Sterimol/B1: 2.2965	Sterimol/B2: 3.90837	Sterimol/B3: 4.26304
Sterimol/B4: 9.49474	Sterimol/L: 14.3478

Surface and Volume Properties
Accessible surface: 586.361	Positive charged surface: 430.543	Negative charged surface: 155.817	Volume: 297.875
Hydrophobic surface: 460.548	Hydrophilic surface: 125.813

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:

MMs01299346
ENAMINE-ZINC03185809