MMsINC Database Search


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MMsINC code: MMs01981981

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O1CCOc2c1cc(Nc1cc(nc3c1cc(cc3)C(OCC)=O)C)cc2

InChI:

InChI=1/C21H20N2O4/c1-3-25-21(24)14-4-6-17-16(11-14)18(10-13(2)22-17)23-15-5-7-19-20(12-15)27-9-8-26-19/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.957 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.86567	SlogP: 4.23472	Reactive groups: 0

Topological Properties
Globularity: 0.0292686	Sterimol/B1: 2.9349	Sterimol/B2: 3.51892	Sterimol/B3: 3.856
Sterimol/B4: 7.43614	Sterimol/L: 19.7305

Surface and Volume Properties
Accessible surface: 645.818	Positive charged surface: 434.657	Negative charged surface: 205.386	Volume: 345.625
Hydrophobic surface: 535	Hydrophilic surface: 110.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.