MMsINC Database Search


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MMsINC code: MMs00173308

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C(C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C16H20N2O2/c1-4-17(5-2)16(20)11-18-10-14(12(3)19)13-8-6-7-9-15(13)18/h6-10H,4-5,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.709 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.60206	SlogP: 2.9787	Reactive groups: 0

Topological Properties
Globularity: 0.115333	Sterimol/B1: 2.43693	Sterimol/B2: 3.001	Sterimol/B3: 4.97704
Sterimol/B4: 7.80444	Sterimol/L: 12.8769

Surface and Volume Properties
Accessible surface: 522.759	Positive charged surface: 316.412	Negative charged surface: 200.069	Volume: 280.625
Hydrophobic surface: 411.922	Hydrophilic surface: 110.837

Pharmacophoric Properties
Hydrogen bond donors: 0	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.