MMsINC Database Search


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MMsINC code: MMs03447869

Type: Neutral
Formula: C₂₂H₂₈N₄

SMILES:

n1nn(c2c1cccc2)\C(=N/c1ccc(cc1)C)\CC(CC(C)(C)C)C

InChI:

InChI=1/C22H28N4/c1-16-10-12-18(13-11-16)23-21(14-17(2)15-22(3,4)5)26-20-9-7-6-8-19(20)24-25-26/h6-13,17H,14-15H2,1-5H3/b23-21-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.932 kcal/mol

Physical Properties
Molecular Weight: 348.494 g/mol	logS: -7.13098	SlogP: 5.78042	Reactive groups: 0

Topological Properties
Globularity: 0.134679	Sterimol/B1: 3.38413	Sterimol/B2: 3.40586	Sterimol/B3: 5.18564
Sterimol/B4: 7.05076	Sterimol/L: 16.4502

Surface and Volume Properties
Accessible surface: 614.699	Positive charged surface: 372.69	Negative charged surface: 242.009	Volume: 370
Hydrophobic surface: 500.723	Hydrophilic surface: 113.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.