MMsINC Database Search


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MMsINC code: MMs02910533

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C(=O)c1ccccc1)c1cc(ccc1)\C=N\NC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C23H19N3O4/c27-21(16-24-22(28)18-9-3-1-4-10-18)26-25-15-17-8-7-13-20(14-17)30-23(29)19-11-5-2-6-12-19/h1-15H,16H2,(H,24,28)(H,26,27)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.404 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -5.82478	SlogP: 2.7859	Reactive groups: 0

Topological Properties
Globularity: 0.0127044	Sterimol/B1: 3.28416	Sterimol/B2: 3.74724	Sterimol/B3: 4.88833
Sterimol/B4: 5.00256	Sterimol/L: 24.8806

Surface and Volume Properties
Accessible surface: 731.097	Positive charged surface: 409.525	Negative charged surface: 321.572	Volume: 379.375
Hydrophobic surface: 567.254	Hydrophilic surface: 163.843

Pharmacophoric Properties
Hydrogen bond donors: 2	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.