MMsINC Database Search


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MMsINC code: MMs00708455

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C(=O)N(CC)CC

InChI:

InChI=1/C16H18N2O2/c1-3-18(4-2)16(20)15(19)17-14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0398 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.18585	SlogP: 2.6467	Reactive groups: 0

Topological Properties
Globularity: 0.0564214	Sterimol/B1: 2.25299	Sterimol/B2: 3.58006	Sterimol/B3: 4.82649
Sterimol/B4: 6.07505	Sterimol/L: 15.2542

Surface and Volume Properties
Accessible surface: 501.806	Positive charged surface: 314.434	Negative charged surface: 177.648	Volume: 271.75
Hydrophobic surface: 413.084	Hydrophilic surface: 88.722

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.