MMsINC Database Search


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MMsINC code: MMs01034570

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1cccc(C)c1C)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.667 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.92891	SlogP: 4.84056	Reactive groups: 0

Topological Properties
Globularity: 0.0840734	Sterimol/B1: 2.95856	Sterimol/B2: 5.12801	Sterimol/B3: 5.64938
Sterimol/B4: 5.86397	Sterimol/L: 17.9048

Surface and Volume Properties
Accessible surface: 629.67	Positive charged surface: 347.978	Negative charged surface: 281.692	Volume: 370.5
Hydrophobic surface: 572.03	Hydrophilic surface: 57.64

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.