MMsINC Database Search


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MMsINC code: MMs01074374

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O1CCN(CC1)C(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O2/c19-16(18-8-10-20-11-9-18)7-3-4-13-12-17-15-6-2-1-5-14(13)15/h1-2,5-6,12,17H,3-4,7-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1567 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.15156	SlogP: 2.34937	Reactive groups: 0

Topological Properties
Globularity: 0.0678013	Sterimol/B1: 2.50011	Sterimol/B2: 2.88945	Sterimol/B3: 4.11972
Sterimol/B4: 6.60442	Sterimol/L: 16.1081

Surface and Volume Properties
Accessible surface: 533.054	Positive charged surface: 383.361	Negative charged surface: 144.974	Volume: 276.25
Hydrophobic surface: 442.584	Hydrophilic surface: 90.47

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.