MMsINC Database Search


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MMsINC code: MMs01605326

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(CC)c1cc(ccc1OCC(=O)N)\C=C\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C20H19N3O4/c1-2-26-17-11-13(7-9-16(17)27-12-18(21)24)8-10-19-22-15-6-4-3-5-14(15)20(25)23-19/h3-11H,2,12H2,1H3,(H2,21,24)(H,22,23,25)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1871 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -5.1717	SlogP: 2.4362	Reactive groups: 0

Topological Properties
Globularity: 0.00434287	Sterimol/B1: 2.37604	Sterimol/B2: 2.37757	Sterimol/B3: 2.43255
Sterimol/B4: 9.50258	Sterimol/L: 20.1317

Surface and Volume Properties
Accessible surface: 662.674	Positive charged surface: 406.351	Negative charged surface: 256.323	Volume: 344.125
Hydrophobic surface: 427.295	Hydrophilic surface: 235.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.