MMsINC Database Search


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MMsINC code: MMs00769254

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(NCCCC)c1ccccc1NC(=O)CCc1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-2-3-15-21-20(24)17-11-7-8-12-18(17)22-19(23)14-13-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0644 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.48859	SlogP: 3.78777	Reactive groups: 0

Topological Properties
Globularity: 0.0269284	Sterimol/B1: 2.54552	Sterimol/B2: 3.28208	Sterimol/B3: 3.43863
Sterimol/B4: 9.62752	Sterimol/L: 18.7317

Surface and Volume Properties
Accessible surface: 640.609	Positive charged surface: 416.817	Negative charged surface: 223.792	Volume: 336.25
Hydrophobic surface: 550.529	Hydrophilic surface: 90.08

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.