MMsINC Database Search


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MMsINC code: MMs01531964

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1NC(C(C(=O)N(C)C)=C(N1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H19N3O4/c1-9-12(14(20)19(2)3)13(18-16(22)17-9)10-5-7-11(8-6-10)15(21)23-4/h5-8,13H,1-4H3,(H2,17,18,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9938 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.5577	SlogP: 1.2848	Reactive groups: 0

Topological Properties
Globularity: 0.120494	Sterimol/B1: 2.15789	Sterimol/B2: 5.15651	Sterimol/B3: 5.48965
Sterimol/B4: 6.15991	Sterimol/L: 14.8701

Surface and Volume Properties
Accessible surface: 549.769	Positive charged surface: 392.702	Negative charged surface: 157.067	Volume: 297.125
Hydrophobic surface: 400.963	Hydrophilic surface: 148.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.