MMsINC Database Search


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MMsINC code: MMs00882175

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(C)c1c(CC)c([nH]c1C)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H24N2O2/c1-4-13-14(11(3)19)10(2)17-15(13)16(20)18-12-8-6-5-7-9-12/h12,17H,4-9H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8049 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.89964	SlogP: 3.15059	Reactive groups: 0

Topological Properties
Globularity: 0.0652982	Sterimol/B1: 2.51684	Sterimol/B2: 2.53243	Sterimol/B3: 4.11571
Sterimol/B4: 7.78353	Sterimol/L: 15.8323

Surface and Volume Properties
Accessible surface: 538.591	Positive charged surface: 381.563	Negative charged surface: 157.028	Volume: 288
Hydrophobic surface: 433.45	Hydrophilic surface: 105.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.