MMsINC Database Search


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MMsINC code: MMs01971306

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1573 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.08109	SlogP: 2.03357	Reactive groups: 0

Topological Properties
Globularity: 0.0840086	Sterimol/B1: 2.54353	Sterimol/B2: 3.30278	Sterimol/B3: 4.10729
Sterimol/B4: 7.0424	Sterimol/L: 15.6204

Surface and Volume Properties
Accessible surface: 517.643	Positive charged surface: 334.771	Negative charged surface: 179.262	Volume: 272.5
Hydrophobic surface: 355.844	Hydrophilic surface: 161.799

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01971307
IBS-ZINC06760702