MMsINC Database Search


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MMsINC code: MMs02203726

Type: Neutral
Formula: C₂₂H₂₃N₃

SMILES:

n1ccc(cc1)/C(=N\Nc1ccc(cc1)C(C)(C)C)/c1ccccc1

InChI:

InChI=1/C22H23N3/c1-22(2,3)19-9-11-20(12-10-19)24-25-21(17-7-5-4-6-8-17)18-13-15-23-16-14-18/h4-16,24H,1-3H3/b25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.298 kcal/mol

Physical Properties
Molecular Weight: 329.447 g/mol	logS: -5.83505	SlogP: 5.2436	Reactive groups: 0

Topological Properties
Globularity: 0.0345862	Sterimol/B1: 2.43317	Sterimol/B2: 4.74527	Sterimol/B3: 5.39179
Sterimol/B4: 6.46942	Sterimol/L: 16.7232

Surface and Volume Properties
Accessible surface: 618.83	Positive charged surface: 392.419	Negative charged surface: 226.411	Volume: 348.625
Hydrophobic surface: 534.083	Hydrophilic surface: 84.747

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.