MMsINC Database Search


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MMsINC code: MMs02807782

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)CC(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H24N2O2/c1-15(2)14-19(23)21-10-12-22(13-11-21)20(24)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,15H,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3448 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.75789	SlogP: 3.1703	Reactive groups: 0

Topological Properties
Globularity: 0.104847	Sterimol/B1: 3.12134	Sterimol/B2: 3.90208	Sterimol/B3: 5.12118
Sterimol/B4: 5.29749	Sterimol/L: 16.4428

Surface and Volume Properties
Accessible surface: 583.554	Positive charged surface: 390.335	Negative charged surface: 183.996	Volume: 331.375
Hydrophobic surface: 494.681	Hydrophilic surface: 88.873

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.