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MMsINC code: MMs01034579

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1ccc(cc1)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

InChI=1/C23H22N4O/c1-17-10-12-19(13-11-17)16-24-22(28)21-18(2)25-27(20-8-4-3-5-9-20)23(21)26-14-6-7-15-26/h3-15H,16H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0061 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.71248	SlogP: 4.47624	Reactive groups: 0

Topological Properties
Globularity: 0.100651	Sterimol/B1: 2.25402	Sterimol/B2: 4.24837	Sterimol/B3: 6.34285
Sterimol/B4: 7.23524	Sterimol/L: 18.0914

Surface and Volume Properties
Accessible surface: 658.019	Positive charged surface: 363.27	Negative charged surface: 294.748	Volume: 372.375
Hydrophobic surface: 582.993	Hydrophilic surface: 75.026

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.