MMsINC Database Search


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MMsINC code: MMs01893311

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C1CCN(CC1)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H16N2O2/c18-11-5-7-17(8-6-11)10-15(19)13-9-16-14-4-2-1-3-12(13)14/h1-4,9,16H,5-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6923 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.12161	SlogP: 2.0155	Reactive groups: 0

Topological Properties
Globularity: 0.0362834	Sterimol/B1: 2.51899	Sterimol/B2: 2.96379	Sterimol/B3: 3.59212
Sterimol/B4: 6.10469	Sterimol/L: 15.5408

Surface and Volume Properties
Accessible surface: 481.437	Positive charged surface: 297.056	Negative charged surface: 178.538	Volume: 249.5
Hydrophobic surface: 370.11	Hydrophilic surface: 111.327

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.