MMsINC Database Search


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MMsINC code: MMs03183179

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

o1c2CCN(Cc2cc1-c1cc(NC(=O)C(C)C)ccc1)C(=O)COC

InChI:

InChI=1/C20H24N2O4/c1-13(2)20(24)21-16-6-4-5-14(9-16)18-10-15-11-22(19(23)12-25-3)8-7-17(15)26-18/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2265 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.51127	SlogP: 3.33857	Reactive groups: 0

Topological Properties
Globularity: 0.0308462	Sterimol/B1: 3.25461	Sterimol/B2: 3.88948	Sterimol/B3: 4.42632
Sterimol/B4: 6.43136	Sterimol/L: 20.3195

Surface and Volume Properties
Accessible surface: 661.205	Positive charged surface: 472.282	Negative charged surface: 188.923	Volume: 348
Hydrophobic surface: 531.881	Hydrophilic surface: 129.324

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.