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MMsINC code: MMs03023993

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O(C)c1ccc(-n2nc(c3CCCCc23)CC(=O)[O-])cc1

InChI:

InChI=1/C16H18N2O3/c1-21-12-8-6-11(7-9-12)18-15-5-3-2-4-13(15)14(17-18)10-16(19)20/h6-9H,2-5,10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0976 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -3.12222	SlogP: 1.05201	Reactive groups: 0

Topological Properties
Globularity: 0.0333297	Sterimol/B1: 3.00204	Sterimol/B2: 3.49159	Sterimol/B3: 4.81551
Sterimol/B4: 5.45192	Sterimol/L: 15.5184

Surface and Volume Properties
Accessible surface: 517.652	Positive charged surface: 335.946	Negative charged surface: 181.706	Volume: 275.125
Hydrophobic surface: 414.605	Hydrophilic surface: 103.047

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

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:

MMs03023992
PUBCHEM-ZINC03620186