MMsINC Database Search


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MMsINC code: MMs01271303

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N1CCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C23H17N3O2/c27-22-19-12-6-5-11-18(19)21(24-26(22)17-9-2-1-3-10-17)23(28)25-15-14-16-8-4-7-13-20(16)25/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.842 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -5.98363	SlogP: 3.64037	Reactive groups: 0

Topological Properties
Globularity: 0.25664	Sterimol/B1: 2.39043	Sterimol/B2: 4.4893	Sterimol/B3: 5.47408
Sterimol/B4: 9.09553	Sterimol/L: 14.2381

Surface and Volume Properties
Accessible surface: 600.878	Positive charged surface: 336.277	Negative charged surface: 264.601	Volume: 349.375
Hydrophobic surface: 534.426	Hydrophilic surface: 66.452

Pharmacophoric Properties
Hydrogen bond donors: 0	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.