MMsINC Database Search


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MMsINC code: MMs00765169

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)/C(=N\OC(=O)c1cc(nc2c1cccc2)-c1ccccc1)/N

InChI:

InChI=1/C24H19N3O3/c1-29-18-13-11-17(12-14-18)23(25)27-30-24(28)20-15-22(16-7-3-2-4-8-16)26-21-10-6-5-9-19(20)21/h2-15H,1H3,(H2,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.944 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -6.96233	SlogP: 4.3877	Reactive groups: 0

Topological Properties
Globularity: 0.0017729	Sterimol/B1: 2.36392	Sterimol/B2: 2.41135	Sterimol/B3: 6.4209
Sterimol/B4: 6.96353	Sterimol/L: 20.2998

Surface and Volume Properties
Accessible surface: 683.245	Positive charged surface: 389.029	Negative charged surface: 283.69	Volume: 377.25
Hydrophobic surface: 561.448	Hydrophilic surface: 121.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.