MMsINC Database Search


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MMsINC code: MMs00911907

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

O1c2cc(ccc2OC1)C(=O)N(C(CC)(C(=O)NC1CCCCC1)C)C

InChI:

InChI=1/C20H28N2O4/c1-4-20(2,19(24)21-15-8-6-5-7-9-15)22(3)18(23)14-10-11-16-17(12-14)26-13-25-16/h10-12,15H,4-9,13H2,1-3H3,(H,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.164 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -3.88002	SlogP: 3.1049	Reactive groups: 0

Topological Properties
Globularity: 0.079148	Sterimol/B1: 1.98666	Sterimol/B2: 2.44105	Sterimol/B3: 5.70283
Sterimol/B4: 7.88454	Sterimol/L: 17.599

Surface and Volume Properties
Accessible surface: 604.621	Positive charged surface: 429.922	Negative charged surface: 174.699	Volume: 353.5
Hydrophobic surface: 481.063	Hydrophilic surface: 123.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.