MMsINC Database Search


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MMsINC code: MMs00139602

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C20H24N2O3/c1-24-17-11-8-12-18(25-2)19(17)20(23)21-15-9-4-5-10-16(15)22-13-6-3-7-14-22/h4-5,8-12H,3,6-7,13-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.811 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.13719	SlogP: 3.9464	Reactive groups: 0

Topological Properties
Globularity: 0.219938	Sterimol/B1: 2.16857	Sterimol/B2: 2.16983	Sterimol/B3: 6.91485
Sterimol/B4: 9.07679	Sterimol/L: 13.3139

Surface and Volume Properties
Accessible surface: 598.59	Positive charged surface: 448.699	Negative charged surface: 149.89	Volume: 340.625
Hydrophobic surface: 556.001	Hydrophilic surface: 42.589

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.