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MMsINC code: MMs01034560

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(NCc1ccccc1)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

InChI=1/C22H20N4O/c1-17-20(21(27)23-16-18-10-4-2-5-11-18)22(25-14-8-9-15-25)26(24-17)19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0258 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.23856	SlogP: 4.16782	Reactive groups: 0

Topological Properties
Globularity: 0.0941747	Sterimol/B1: 2.33288	Sterimol/B2: 4.04058	Sterimol/B3: 4.21364
Sterimol/B4: 9.27062	Sterimol/L: 16.7775

Surface and Volume Properties
Accessible surface: 625.367	Positive charged surface: 338.642	Negative charged surface: 286.725	Volume: 356
Hydrophobic surface: 551.392	Hydrophilic surface: 73.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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.