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MMsINC code: MMs02909927

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C(NC(CCC)C(=O)[O-])c1cc(nc2c1cccc2)C

InChI:

InChI=1/C16H18N2O3/c1-3-6-14(16(20)21)18-15(19)12-9-10(2)17-13-8-5-4-7-11(12)13/h4-5,7-9,14H,3,6H2,1-2H3,(H,18,19)(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)=55.6939 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -3.73343	SlogP: 1.19162	Reactive groups: 0

Topological Properties
Globularity: 0.0501657	Sterimol/B1: 2.56728	Sterimol/B2: 3.86873	Sterimol/B3: 4.14361
Sterimol/B4: 7.06727	Sterimol/L: 13.2109

Surface and Volume Properties
Accessible surface: 528.89	Positive charged surface: 305.77	Negative charged surface: 217.941	Volume: 276.25
Hydrophobic surface: 378.18	Hydrophilic surface: 150.71

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:

MMs02909926
PUBCHEM-ZINC02685565