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MMsINC code: MMs03587893

Type: Ionized
Formula: C₁₇H₁₉N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1c2c(ncc1)cccc2)C(=O)[O-]

InChI:

InChI=1/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)10-11-8-9-18-13-7-5-4-6-12(11)13/h4-9,14H,10H2,1-3H3,(H,19,22)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6779 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -3.49576	SlogP: 1.42047	Reactive groups: 0

Topological Properties
Globularity: 0.142401	Sterimol/B1: 2.00278	Sterimol/B2: 4.1429	Sterimol/B3: 5.80504
Sterimol/B4: 6.74343	Sterimol/L: 14.5192

Surface and Volume Properties
Accessible surface: 539.912	Positive charged surface: 323.478	Negative charged surface: 213.6	Volume: 303.75
Hydrophobic surface: 363.089	Hydrophilic surface: 176.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03587892
PUBCHEM-ZINC06186805