MMsINC Database Search


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MMsINC code: MMs00639308

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.85 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -5.13083	SlogP: 4.5577	Reactive groups: 0

Topological Properties
Globularity: 0.00953139	Sterimol/B1: 2.64722	Sterimol/B2: 2.81567	Sterimol/B3: 4.14356
Sterimol/B4: 8.55989	Sterimol/L: 18.5577

Surface and Volume Properties
Accessible surface: 625.095	Positive charged surface: 393.939	Negative charged surface: 219.512	Volume: 339.25
Hydrophobic surface: 549.403	Hydrophilic surface: 75.692

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.