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MMsINC code: MMs01190748

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(NCc1ncccc1)c1cnn(c1-c1ccccc1)-c1ccccc1C

InChI:

InChI=1/C23H20N4O/c1-17-9-5-6-13-21(17)27-22(18-10-3-2-4-11-18)20(16-26-27)23(28)25-15-19-12-7-8-14-24-19/h2-14,16H,15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.172 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -4.90325	SlogP: 4.43912	Reactive groups: 0

Topological Properties
Globularity: 0.0658919	Sterimol/B1: 2.41156	Sterimol/B2: 2.74209	Sterimol/B3: 4.84727
Sterimol/B4: 9.51793	Sterimol/L: 18.3193

Surface and Volume Properties
Accessible surface: 649.902	Positive charged surface: 405.356	Negative charged surface: 244.547	Volume: 367.875
Hydrophobic surface: 590.204	Hydrophilic surface: 59.698

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

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Ions/Tautomers related molecules: no related molecules available.