MMsINC Database Search


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MMsINC code: MMs01741407

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

[nH]1c2c(ncnc2N2CCC(CC2)Cc2ccccc2)c2c1cccc2

InChI:

InChI=1/C22H22N4/c1-2-6-16(7-3-1)14-17-10-12-26(13-11-17)22-21-20(23-15-24-22)18-8-4-5-9-19(18)25-21/h1-9,15,17,25H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4328 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -5.40332	SlogP: 4.57017	Reactive groups: 0

Topological Properties
Globularity: 0.052319	Sterimol/B1: 2.64183	Sterimol/B2: 2.819	Sterimol/B3: 4.62396
Sterimol/B4: 7.96838	Sterimol/L: 17.2803

Surface and Volume Properties
Accessible surface: 607.352	Positive charged surface: 397.638	Negative charged surface: 204.199	Volume: 345.25
Hydrophobic surface: 520.067	Hydrophilic surface: 87.285

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: 0

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Ions/Tautomers related molecules: no related molecules available.