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MMsINC code: MMs01790156

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

OC(CNC(=O)c1ncc2[nH]c3c(c2c1)cccc3)c1ccccc1

InChI:

InChI=1/C20H17N3O2/c24-19(13-6-2-1-3-7-13)12-22-20(25)17-10-15-14-8-4-5-9-16(14)23-18(15)11-21-17/h1-11,19,23-24H,12H2,(H,22,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5655 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.12773	SlogP: 3.275	Reactive groups: 0

Topological Properties
Globularity: 0.0279342	Sterimol/B1: 3.53503	Sterimol/B2: 3.61242	Sterimol/B3: 3.62353
Sterimol/B4: 5.57833	Sterimol/L: 20.272

Surface and Volume Properties
Accessible surface: 602.388	Positive charged surface: 346.585	Negative charged surface: 243.885	Volume: 318.25
Hydrophobic surface: 479.318	Hydrophilic surface: 123.07

Pharmacophoric Properties
Hydrogen bond donors: 3	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.