MMsINC Database Search


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MMsINC code: MMs00582640

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

Oc1ccc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)CCOC)C

InChI:

InChI=1/C16H19N3O4/c1-18-12-9-19(7-8-23-2)15(21)13(12)14(17-16(18)22)10-3-5-11(20)6-4-10/h3-6,14,20H,7-9H2,1-2H3,(H,17,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4626 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -1.99215	SlogP: 0.9265	Reactive groups: 0

Topological Properties
Globularity: 0.237343	Sterimol/B1: 2.49234	Sterimol/B2: 3.18841	Sterimol/B3: 4.98667
Sterimol/B4: 8.88085	Sterimol/L: 12.6891

Surface and Volume Properties
Accessible surface: 553.043	Positive charged surface: 418.614	Negative charged surface: 134.429	Volume: 295.375
Hydrophobic surface: 407.269	Hydrophilic surface: 145.774

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.