MMsINC Database Search


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MMsINC code: MMs00165202

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C20H24N2O3/c1-15(2)25-17-9-7-16(8-10-17)20(23)21-18-5-3-4-6-19(18)22-11-13-24-14-12-22/h3-10,15H,11-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.581 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.27856	SlogP: 3.5627	Reactive groups: 0

Topological Properties
Globularity: 0.0527116	Sterimol/B1: 2.44237	Sterimol/B2: 4.63459	Sterimol/B3: 4.89422
Sterimol/B4: 6.46041	Sterimol/L: 17.042

Surface and Volume Properties
Accessible surface: 622.428	Positive charged surface: 424.706	Negative charged surface: 197.722	Volume: 339.5
Hydrophobic surface: 524.717	Hydrophilic surface: 97.711

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.