MMsINC Database Search


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MMsINC code: MMs02947215

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ncccc2)cc1)C

InChI:

InChI=1/C23H17N3O3/c1-29-23(28)15-9-11-16(12-10-15)25-22(27)18-14-21(20-8-4-5-13-24-20)26-19-7-3-2-6-17(18)19/h2-14H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.637 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -5.43098	SlogP: 4.3357	Reactive groups: 0

Topological Properties
Globularity: 0.0128093	Sterimol/B1: 2.59981	Sterimol/B2: 3.21697	Sterimol/B3: 5.49405
Sterimol/B4: 7.88205	Sterimol/L: 19.4012

Surface and Volume Properties
Accessible surface: 660.24	Positive charged surface: 409.09	Negative charged surface: 245.739	Volume: 361
Hydrophobic surface: 556.697	Hydrophilic surface: 103.543

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.