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MMsINC code: MMs03212619

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(Nc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1)NC

InChI:

InChI=1/C21H18N4O/c1-22-21(26)24-15-12-10-14(11-13-15)23-20-16-6-2-4-8-18(16)25-19-9-5-3-7-17(19)20/h2-13H,1H3,(H,23,25)(H2,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9656 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.48373	SlogP: 4.8829	Reactive groups: 0

Topological Properties
Globularity: 0.0783297	Sterimol/B1: 3.33055	Sterimol/B2: 4.54309	Sterimol/B3: 5.8892
Sterimol/B4: 6.32638	Sterimol/L: 16.9415

Surface and Volume Properties
Accessible surface: 603.331	Positive charged surface: 387.236	Negative charged surface: 210.665	Volume: 331.375
Hydrophobic surface: 488.42	Hydrophilic surface: 114.911

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.