MMsINC Database Search


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MMsINC code: MMs00780556

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1cc(N(C(=O)C)C2=C(N(C)C)C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C21H20N2O4/c1-13(24)23(14-8-7-9-15(12-14)27-4)19-18(22(2)3)20(25)16-10-5-6-11-17(16)21(19)26/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.546 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.62653	SlogP: 2.9005	Reactive groups: 1

Topological Properties
Globularity: 0.183323	Sterimol/B1: 2.09406	Sterimol/B2: 3.69121	Sterimol/B3: 5.21374
Sterimol/B4: 7.66295	Sterimol/L: 16.8381

Surface and Volume Properties
Accessible surface: 573.678	Positive charged surface: 373.947	Negative charged surface: 199.731	Volume: 345.25
Hydrophobic surface: 489.022	Hydrophilic surface: 84.656

Pharmacophoric Properties
Hydrogen bond donors: 0	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.