MMsINC Database Search


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MMsINC code: MMs01895307

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=C1CCN(CC1)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H18N2O2/c1-11-16(13-4-2-3-5-14(13)17-11)15(20)10-18-8-6-12(19)7-9-18/h2-5,17H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0416 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.435	SlogP: 2.32392	Reactive groups: 0

Topological Properties
Globularity: 0.0595443	Sterimol/B1: 2.36061	Sterimol/B2: 3.12157	Sterimol/B3: 3.77136
Sterimol/B4: 7.84544	Sterimol/L: 15.4448

Surface and Volume Properties
Accessible surface: 503.717	Positive charged surface: 312.241	Negative charged surface: 186.618	Volume: 265.125
Hydrophobic surface: 405.42	Hydrophilic surface: 98.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.