MMsINC Database Search


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MMsINC code: MMs03083410

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1ncccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H17N3O3/c1-13-6-8-16(11-14(13)2)25-21(27)17-9-7-15(12-18(17)22(25)28)20(26)24-19-5-3-4-10-23-19/h3-12H,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.989 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.72954	SlogP: 3.75134	Reactive groups: 0

Topological Properties
Globularity: 0.00243629	Sterimol/B1: 2.23897	Sterimol/B2: 2.51724	Sterimol/B3: 3.28205
Sterimol/B4: 5.56542	Sterimol/L: 21.0033

Surface and Volume Properties
Accessible surface: 630.131	Positive charged surface: 355.782	Negative charged surface: 274.349	Volume: 344.875
Hydrophobic surface: 507.032	Hydrophilic surface: 123.099

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.