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MMsINC code: MMs00732464

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NC(C)c1ccccc1)Cn1c2c(cccc2)c(C#N)c1C

InChI:

InChI=1/C20H19N3O/c1-14(16-8-4-3-5-9-16)22-20(24)13-23-15(2)18(12-21)17-10-6-7-11-19(17)23/h3-11,14H,13H2,1-2H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5147 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.50079	SlogP: 4.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0774118	Sterimol/B1: 2.10585	Sterimol/B2: 3.3359	Sterimol/B3: 4.11325
Sterimol/B4: 8.52234	Sterimol/L: 16.6696

Surface and Volume Properties
Accessible surface: 590.858	Positive charged surface: 320.923	Negative charged surface: 264.371	Volume: 323
Hydrophobic surface: 472.341	Hydrophilic surface: 118.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.