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MMsINC code: MMs00460570

Type: Ionized
Formula: C₁₇H₂₁N₂O₃-

SMILES:

O=C(NC(C(CC)C)C(=O)[O-])c1n(c2c(cc(cc2)C)c1)C

InChI:

InChI=1/C17H22N2O3/c1-5-11(3)15(17(21)22)18-16(20)14-9-12-8-10(2)6-7-13(12)19(14)4/h6-9,11,15H,5H2,1-4H3,(H,18,20)(H,21,22)/p-1/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9296 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.84402	SlogP: 1.74032	Reactive groups: 0

Topological Properties
Globularity: 0.0699923	Sterimol/B1: 2.58532	Sterimol/B2: 3.39295	Sterimol/B3: 4.8
Sterimol/B4: 6.56155	Sterimol/L: 16.2326

Surface and Volume Properties
Accessible surface: 554.726	Positive charged surface: 336.095	Negative charged surface: 212.661	Volume: 303.25
Hydrophobic surface: 415.869	Hydrophilic surface: 138.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00460569
AURORAFEINCHEMIE-ZINC04000323