MMsINC Database Search


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MMsINC code: MMs00618761

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(Cc1cc(ccc1)C)C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C20H24N2O2/c1-16-6-5-7-17(14-16)15-24-20(23)21-18-8-10-19(11-9-18)22-12-3-2-4-13-22/h5-11,14H,2-4,12-13,15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.127 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.58717	SlogP: 5.00042	Reactive groups: 0

Topological Properties
Globularity: 0.0235766	Sterimol/B1: 2.31238	Sterimol/B2: 2.57388	Sterimol/B3: 3.64214
Sterimol/B4: 5.89877	Sterimol/L: 20.4272

Surface and Volume Properties
Accessible surface: 620.497	Positive charged surface: 424.452	Negative charged surface: 196.046	Volume: 331
Hydrophobic surface: 543.7	Hydrophilic surface: 76.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.