MMsINC Database Search


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MMsINC code: MMs00485957

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(c1ccc(Nc2nc(cc(C)c2C#N)C)cc1)c1ccccc1

InChI:

InChI=1/C20H17N3O/c1-14-12-15(2)22-20(19(14)13-21)23-16-8-10-18(11-9-16)24-17-6-4-3-5-7-17/h3-12H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7973 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.97927	SlogP: 5.10602	Reactive groups: 0

Topological Properties
Globularity: 0.050074	Sterimol/B1: 3.07533	Sterimol/B2: 4.41603	Sterimol/B3: 4.75686
Sterimol/B4: 5.90806	Sterimol/L: 17.8589

Surface and Volume Properties
Accessible surface: 595.879	Positive charged surface: 336.492	Negative charged surface: 259.387	Volume: 316.125
Hydrophobic surface: 512.369	Hydrophilic surface: 83.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.