MMsINC Database Search


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MMsINC code: MMs01660761

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

o1c2cc(NC(=O)C)ccc2nc1NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H17N3O3/c1-14(26)23-18-11-12-19-20(13-18)28-22(24-19)25-21(27)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,23,26)(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.02 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -7.22245	SlogP: 4.7055	Reactive groups: 0

Topological Properties
Globularity: 0.00223425	Sterimol/B1: 2.53727	Sterimol/B2: 2.54388	Sterimol/B3: 2.69173
Sterimol/B4: 6.43566	Sterimol/L: 22.9053

Surface and Volume Properties
Accessible surface: 642.695	Positive charged surface: 346.801	Negative charged surface: 285.885	Volume: 348.375
Hydrophobic surface: 496.104	Hydrophilic surface: 146.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.