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MMsINC code: MMs02796054

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncnc2c1ccc(c2)C(O)=O

InChI:

InChI=1/C19H19N3O4/c1-25-16-6-3-12(9-17(16)26-2)7-8-20-18-14-5-4-13(19(23)24)10-15(14)21-11-22-18/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6071 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.14167	SlogP: 2.99977	Reactive groups: 0

Topological Properties
Globularity: 0.072248	Sterimol/B1: 2.26929	Sterimol/B2: 3.47693	Sterimol/B3: 5.31699
Sterimol/B4: 7.07604	Sterimol/L: 20.0063

Surface and Volume Properties
Accessible surface: 631.563	Positive charged surface: 451.076	Negative charged surface: 175.129	Volume: 331.75
Hydrophobic surface: 434.731	Hydrophilic surface: 196.832

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02796055
PUBCHEM-ZINC01293164