MMsINC Database Search


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MMsINC code: MMs01794894

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C1N2C(=Nc3c1cccc3)/C(/CC2)=C/N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C22H22N4O/c27-22-19-8-4-5-9-20(19)23-21-17(10-11-26(21)22)16-24-12-14-25(15-13-24)18-6-2-1-3-7-18/h1-9,16H,10-15H2/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.208 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -4.16686	SlogP: 3.2822	Reactive groups: 0

Topological Properties
Globularity: 0.0431895	Sterimol/B1: 2.20656	Sterimol/B2: 4.26248	Sterimol/B3: 5.29403
Sterimol/B4: 5.35939	Sterimol/L: 19.6929

Surface and Volume Properties
Accessible surface: 618.327	Positive charged surface: 410.235	Negative charged surface: 208.092	Volume: 353
Hydrophobic surface: 543.214	Hydrophilic surface: 75.113

Pharmacophoric Properties
Hydrogen bond donors: 0	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.