MMsINC Database Search


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MMsINC code: MMs01981693

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C(=O)c1cc(Nc2cc(nc3c2cc(cc3)C(OC)=O)C)ccc1)CC

InChI:

InChI=1/C21H20N2O4/c1-4-27-21(25)14-6-5-7-16(11-14)23-19-10-13(2)22-18-9-8-15(12-17(18)19)20(24)26-3/h5-12H,4H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.738 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.9978	SlogP: 4.25012	Reactive groups: 0

Topological Properties
Globularity: 0.0493792	Sterimol/B1: 2.81374	Sterimol/B2: 4.78077	Sterimol/B3: 4.80762
Sterimol/B4: 6.34633	Sterimol/L: 20.2843

Surface and Volume Properties
Accessible surface: 658.386	Positive charged surface: 428.616	Negative charged surface: 223.797	Volume: 347.25
Hydrophobic surface: 531.84	Hydrophilic surface: 126.546

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.