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MMsINC code: MMs01058781

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H20N4O2/c1-13-20(27)17(15(12-26)10-22-13)11-23-16-8-6-14(7-9-16)21-24-18-4-2-3-5-19(18)25-21/h2-10,23,26-27H,11-12H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3261 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.75498	SlogP: 4.13342	Reactive groups: 0

Topological Properties
Globularity: 0.0481508	Sterimol/B1: 2.32018	Sterimol/B2: 3.66256	Sterimol/B3: 4.17482
Sterimol/B4: 8.16166	Sterimol/L: 19.9224

Surface and Volume Properties
Accessible surface: 640.973	Positive charged surface: 404.991	Negative charged surface: 235.982	Volume: 346.875
Hydrophobic surface: 464.065	Hydrophilic surface: 176.908

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.