MMsINC Database Search


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MMsINC code: MMs01256365

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

o1cccc1C(=O)N1Cc2c(CC1C(=O)Nc1cc(ccc1)C#N)cccc2

InChI:

InChI=1/C22H17N3O3/c23-13-15-5-3-8-18(11-15)24-21(26)19-12-16-6-1-2-7-17(16)14-25(19)22(27)20-9-4-10-28-20/h1-11,19H,12,14H2,(H,24,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.088 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.47572	SlogP: 3.62345	Reactive groups: 0

Topological Properties
Globularity: 0.0899713	Sterimol/B1: 2.43638	Sterimol/B2: 3.58445	Sterimol/B3: 5.01207
Sterimol/B4: 10.643	Sterimol/L: 16.0971

Surface and Volume Properties
Accessible surface: 627.995	Positive charged surface: 341.723	Negative charged surface: 286.271	Volume: 344.5
Hydrophobic surface: 502.315	Hydrophilic surface: 125.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.