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MMsINC code: MMs02536259

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)CC(O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C17H23N3O3/c1-2-23-17(22)20-9-7-19(8-10-20)12-16(21)14-4-3-13-5-6-18-15(13)11-14/h3-6,11,16,18,21H,2,7-10,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9576 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -1.96314	SlogP: 2.0709	Reactive groups: 0

Topological Properties
Globularity: 0.0402831	Sterimol/B1: 2.40093	Sterimol/B2: 3.4205	Sterimol/B3: 3.66717
Sterimol/B4: 6.55628	Sterimol/L: 18.8543

Surface and Volume Properties
Accessible surface: 593.789	Positive charged surface: 420.249	Negative charged surface: 167.597	Volume: 312.125
Hydrophobic surface: 444.036	Hydrophilic surface: 149.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs02536260
NIH-ZINC04959134