MMsINC Database Search


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MMsINC code: MMs01233393

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1ccccc1N1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.886 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.41402	SlogP: 4.3279	Reactive groups: 0

Topological Properties
Globularity: 0.0533387	Sterimol/B1: 3.38049	Sterimol/B2: 4.07397	Sterimol/B3: 4.63875
Sterimol/B4: 7.25384	Sterimol/L: 16.5983

Surface and Volume Properties
Accessible surface: 609.693	Positive charged surface: 412.241	Negative charged surface: 197.452	Volume: 332
Hydrophobic surface: 538.263	Hydrophilic surface: 71.43

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.