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MMsINC code: MMs03169364

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(C)c1cc(N2Cc3c(C2)cccc3)ccc1N=Nc1ccccc1

InChI:

InChI=1/C21H19N3O/c1-25-21-13-19(24-14-16-7-5-6-8-17(16)15-24)11-12-20(21)23-22-18-9-3-2-4-10-18/h2-13H,14-15H2,1H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.493 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.14577	SlogP: 6.1636	Reactive groups: 0

Topological Properties
Globularity: 0.0164761	Sterimol/B1: 2.3925	Sterimol/B2: 2.81193	Sterimol/B3: 3.07505
Sterimol/B4: 8.17144	Sterimol/L: 19.5423

Surface and Volume Properties
Accessible surface: 613.906	Positive charged surface: 380.266	Negative charged surface: 233.64	Volume: 328.75
Hydrophobic surface: 593.992	Hydrophilic surface: 19.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.