MMsINC Database Search


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MMsINC code: MMs01030386

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

o1cccc1CNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C16H16N2O3/c1-18-14-7-3-2-6-12(14)13(15(18)16(19)20)10-17-9-11-5-4-8-21-11/h2-8,17H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.93 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.95108	SlogP: 3.6513	Reactive groups: 0

Topological Properties
Globularity: 0.103582	Sterimol/B1: 2.61502	Sterimol/B2: 3.98196	Sterimol/B3: 4.50221
Sterimol/B4: 7.60579	Sterimol/L: 13.8631

Surface and Volume Properties
Accessible surface: 527.206	Positive charged surface: 321.751	Negative charged surface: 200.985	Volume: 274
Hydrophobic surface: 408.933	Hydrophilic surface: 118.273

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: no related molecules available.