MMsINC Database Search


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MMsINC code: MMs01394944

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC)c1cc(ccc1OCCC)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H24N2O4/c1-4-12-26-18-11-6-15(13-19(18)25-5-2)20(24)22-17-9-7-16(8-10-17)21-14(3)23/h6-11,13H,4-5,12H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.694 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.52127	SlogP: 4.0848	Reactive groups: 0

Topological Properties
Globularity: 0.0174193	Sterimol/B1: 2.06651	Sterimol/B2: 3.14943	Sterimol/B3: 3.21812
Sterimol/B4: 10.0992	Sterimol/L: 21.2445

Surface and Volume Properties
Accessible surface: 685.765	Positive charged surface: 453.321	Negative charged surface: 232.444	Volume: 350.875
Hydrophobic surface: 540.588	Hydrophilic surface: 145.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.