MMsINC Database Search


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MMsINC code: MMs00255853

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C(C(=O)N1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H16N2O2/c18-14(15(19)17-8-4-1-5-9-17)12-10-16-13-7-3-2-6-11(12)13/h2-3,6-7,10,16H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4555 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.80042	SlogP: 2.3631	Reactive groups: 0

Topological Properties
Globularity: 0.120637	Sterimol/B1: 2.97786	Sterimol/B2: 3.69601	Sterimol/B3: 4.90904
Sterimol/B4: 5.31242	Sterimol/L: 14.1262

Surface and Volume Properties
Accessible surface: 467.068	Positive charged surface: 290.552	Negative charged surface: 171.101	Volume: 250.875
Hydrophobic surface: 365.75	Hydrophilic surface: 101.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.