MMsINC Database Search


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MMsINC code: MMs00139258

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1cccc(C)c1C)Cn1c2c(cccc2)c(C#N)c1C

InChI:

InChI=1/C20H19N3O/c1-13-7-6-9-18(14(13)2)22-20(24)12-23-15(3)17(11-21)16-8-4-5-10-19(16)23/h4-10H,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2136 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.86393	SlogP: 4.34334	Reactive groups: 0

Topological Properties
Globularity: 0.0947951	Sterimol/B1: 4.00681	Sterimol/B2: 4.01686	Sterimol/B3: 4.98819
Sterimol/B4: 5.21011	Sterimol/L: 15.7388

Surface and Volume Properties
Accessible surface: 577.754	Positive charged surface: 325.202	Negative charged surface: 247.249	Volume: 321.25
Hydrophobic surface: 484.017	Hydrophilic surface: 93.737

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.