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MMsINC code: MMs01582524

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(C)c1cc2c(cc(cc2)/C(=N\Nc2[nH]c3c(n2)cccc3)/C)cc1

InChI:

InChI=1/C20H18N4O/c1-13(23-24-20-21-18-5-3-4-6-19(18)22-20)14-7-8-16-12-17(25-2)10-9-15(16)11-14/h3-12H,1-2H3,(H2,21,22,24)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0077 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -6.26277	SlogP: 4.5608	Reactive groups: 0

Topological Properties
Globularity: 0.00328945	Sterimol/B1: 2.0414	Sterimol/B2: 2.37535	Sterimol/B3: 2.5121
Sterimol/B4: 9.02857	Sterimol/L: 19.389

Surface and Volume Properties
Accessible surface: 612.254	Positive charged surface: 374.939	Negative charged surface: 226.695	Volume: 323.875
Hydrophobic surface: 516.545	Hydrophilic surface: 95.709

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.