MMsINC Database Search


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MMsINC code: MMs01036510

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(Nc1ccccc1)CC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

InChI=1/C22H20N4O/c1-15-19(13-22(27)24-18-11-7-4-8-12-18)16(2)26-21(23-15)14-20(25-26)17-9-5-3-6-10-17/h3-12,14H,13H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.161 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.49988	SlogP: 4.9159	Reactive groups: 0

Topological Properties
Globularity: 0.0698477	Sterimol/B1: 2.41063	Sterimol/B2: 2.81183	Sterimol/B3: 5.317
Sterimol/B4: 8.12027	Sterimol/L: 19.836

Surface and Volume Properties
Accessible surface: 637.117	Positive charged surface: 354.121	Negative charged surface: 282.996	Volume: 353.125
Hydrophobic surface: 573.149	Hydrophilic surface: 63.968

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.