MMsINC Database Search


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MMsINC code: MMs01971307

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C([O-])C1CCN(CC1)C(=O)Cc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3495 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -2.34154	SlogP: 0.69887	Reactive groups: 0

Topological Properties
Globularity: 0.0793294	Sterimol/B1: 2.56175	Sterimol/B2: 3.33491	Sterimol/B3: 4.16947
Sterimol/B4: 6.97776	Sterimol/L: 15.7153

Surface and Volume Properties
Accessible surface: 519.652	Positive charged surface: 320.924	Negative charged surface: 194.894	Volume: 271.875
Hydrophobic surface: 360.368	Hydrophilic surface: 159.284

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

search links for this molecule:

Parent related molecule:

MMs01971306
IBS-ZINC06760702