MMsINC Database Search


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MMsINC code: MMs03241361

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

n1nn(c2c1cccc2)C(CCNc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C22H22N4/c1-17-11-13-19(14-12-17)23-16-15-21(18-7-3-2-4-8-18)26-22-10-6-5-9-20(22)24-25-26/h2-14,21,23H,15-16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0742 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -5.08506	SlogP: 4.92682	Reactive groups: 0

Topological Properties
Globularity: 0.0996401	Sterimol/B1: 3.38697	Sterimol/B2: 3.62879	Sterimol/B3: 4.53755
Sterimol/B4: 7.5089	Sterimol/L: 18.1772

Surface and Volume Properties
Accessible surface: 639.125	Positive charged surface: 358.431	Negative charged surface: 280.694	Volume: 351.375
Hydrophobic surface: 574.751	Hydrophilic surface: 64.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.