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MMsINC code: MMs01034572

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1ccccc1CC)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

InChI=1/C23H22N4O/c1-3-18-11-7-8-14-20(18)24-22(28)21-17(2)25-27(19-12-5-4-6-13-19)23(21)26-15-9-10-16-26/h4-16H,3H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.978 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.97021	SlogP: 4.78609	Reactive groups: 0

Topological Properties
Globularity: 0.127176	Sterimol/B1: 2.27502	Sterimol/B2: 4.5367	Sterimol/B3: 6.71153
Sterimol/B4: 6.95993	Sterimol/L: 17.0297

Surface and Volume Properties
Accessible surface: 636.374	Positive charged surface: 347.046	Negative charged surface: 289.328	Volume: 370.5
Hydrophobic surface: 558.141	Hydrophilic surface: 78.233

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.