MMsINC Database Search


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MMsINC code: MMs01058748

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C)c1ccc(N2C(=O)c3n(c4c(cc(OC)cc4)c3N(C)C2=O)C)cc1

InChI:

InChI=1/C20H19N3O4/c1-21-16-10-9-14(27-4)11-15(16)17-18(21)19(24)23(20(25)22(17)2)12-5-7-13(26-3)8-6-12/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7262 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -3.98737	SlogP: 3.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0364229	Sterimol/B1: 1.9817	Sterimol/B2: 3.40346	Sterimol/B3: 3.96331
Sterimol/B4: 8.30844	Sterimol/L: 19.9535

Surface and Volume Properties
Accessible surface: 607.535	Positive charged surface: 436.203	Negative charged surface: 165.089	Volume: 336.625
Hydrophobic surface: 529.503	Hydrophilic surface: 78.032

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.