MMsINC Database Search


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MMsINC code: MMs00067040

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O1CCCC1CNC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C16H18N2O3/c1-11-14(16(19)17-10-13-8-5-9-20-13)15(18-21-11)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8256 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.58095	SlogP: 2.55882	Reactive groups: 0

Topological Properties
Globularity: 0.0729834	Sterimol/B1: 2.25352	Sterimol/B2: 3.33714	Sterimol/B3: 3.95411
Sterimol/B4: 10.2789	Sterimol/L: 13.7133

Surface and Volume Properties
Accessible surface: 532.323	Positive charged surface: 328.104	Negative charged surface: 204.22	Volume: 278.25
Hydrophobic surface: 463.763	Hydrophilic surface: 68.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.