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MMsINC code: MMs01903353

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)C1C(N(C(=O)C1=O)c1ncccn1)c1ccccc1

InChI:

InChI=1/C23H19N3O4/c1-2-30-17-11-9-16(10-12-17)20(27)18-19(15-7-4-3-5-8-15)26(22(29)21(18)28)23-24-13-6-14-25-23/h3-14,18-19H,2H2,1H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8089 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -5.46699	SlogP: 3.1269	Reactive groups: 0

Topological Properties
Globularity: 0.0772989	Sterimol/B1: 3.39562	Sterimol/B2: 4.43414	Sterimol/B3: 4.83546
Sterimol/B4: 5.88032	Sterimol/L: 19.3101

Surface and Volume Properties
Accessible surface: 661.776	Positive charged surface: 402.628	Negative charged surface: 259.148	Volume: 373.5
Hydrophobic surface: 520.687	Hydrophilic surface: 141.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01903354
IBS-ZINC04870583