MMsINC Database Search


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MMsINC code: MMs00805035

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1c2c(OCC1CCC(=O)Nc1ccncc1)cccc2

InChI:

InChI=1/C16H16N2O3/c19-16(18-12-7-9-17-10-8-12)6-5-13-11-20-14-3-1-2-4-15(14)21-13/h1-4,7-10,13H,5-6,11H2,(H,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0211 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.45646	SlogP: 2.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0164932	Sterimol/B1: 2.72123	Sterimol/B2: 3.14674	Sterimol/B3: 3.55579
Sterimol/B4: 5.33788	Sterimol/L: 17.7062

Surface and Volume Properties
Accessible surface: 535.52	Positive charged surface: 376.736	Negative charged surface: 158.784	Volume: 272
Hydrophobic surface: 463.642	Hydrophilic surface: 71.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.