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MMsINC code: MMs03893970

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1cccc1C(N1CCCCC1C(O)=O)c1cccnc1

InChI:

InChI=1/C16H18N2O3/c19-16(20)13-6-1-2-9-18(13)15(14-7-4-10-21-14)12-5-3-8-17-11-12/h3-5,7-8,10-11,13,15H,1-2,6,9H2,(H,19,20)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2991 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.26765	SlogP: 2.7986	Reactive groups: 0

Topological Properties
Globularity: 0.388388	Sterimol/B1: 2.44298	Sterimol/B2: 3.62654	Sterimol/B3: 4.92996
Sterimol/B4: 8.4382	Sterimol/L: 11.9172

Surface and Volume Properties
Accessible surface: 482.041	Positive charged surface: 304.775	Negative charged surface: 177.266	Volume: 272.125
Hydrophobic surface: 386.827	Hydrophilic surface: 95.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.