MMsINC Database Search


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MMsINC code: MMs03138828

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N\N=C(/CCCC)\c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-3-4-10-19(17-8-6-5-7-9-17)21-22-20(23)15-16-11-13-18(24-2)14-12-16/h5-9,11-14H,3-4,10,15H2,1-2H3,(H,22,23)/b21-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.777 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.18837	SlogP: 3.94837	Reactive groups: 0

Topological Properties
Globularity: 0.0614644	Sterimol/B1: 2.21067	Sterimol/B2: 2.7215	Sterimol/B3: 4.89364
Sterimol/B4: 9.12132	Sterimol/L: 18.6659

Surface and Volume Properties
Accessible surface: 640.14	Positive charged surface: 432.996	Negative charged surface: 207.144	Volume: 338.25
Hydrophobic surface: 555.4	Hydrophilic surface: 84.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.