MMsINC Database Search


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MMsINC code: MMs03149550

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O=C(c1cc2[nH]c(nc2cc1)-c1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C22H17N3O2/c1-14(26)23-18-10-7-16(8-11-18)22-24-19-12-9-17(13-20(19)25-22)21(27)15-5-3-2-4-6-15/h2-13H,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.073 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -6.7725	SlogP: 4.4193	Reactive groups: 0

Topological Properties
Globularity: 0.0137	Sterimol/B1: 2.6663	Sterimol/B2: 3.44509	Sterimol/B3: 3.75887
Sterimol/B4: 7.34601	Sterimol/L: 19.8341

Surface and Volume Properties
Accessible surface: 629.916	Positive charged surface: 350.203	Negative charged surface: 279.714	Volume: 342
Hydrophobic surface: 509.313	Hydrophilic surface: 120.603

Pharmacophoric Properties
Hydrogen bond donors: 3	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.