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MMsINC code: MMs02214586

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C([O-])C1N(CCCC1)C(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N2O3/c19-15(18-8-4-3-7-14(18)16(20)21)9-11-10-17-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,17H,3-4,7-9H2,(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1153 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -2.78683	SlogP: 0.84137	Reactive groups: 0

Topological Properties
Globularity: 0.0918605	Sterimol/B1: 2.56117	Sterimol/B2: 3.64875	Sterimol/B3: 4.06782
Sterimol/B4: 6.57033	Sterimol/L: 14.8145

Surface and Volume Properties
Accessible surface: 512.811	Positive charged surface: 305.994	Negative charged surface: 202.728	Volume: 272.875
Hydrophobic surface: 372.957	Hydrophilic surface: 139.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02214585
NCID-ZINC00387430