MMsINC Database Search


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MMsINC code: MMs00239550

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)C(C)(C)C)CCc1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-22(2,3)21(27)25(14-13-16-9-5-4-6-10-16)15-19-23-18-12-8-7-11-17(18)20(26)24-19/h4-12H,13-15H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.496 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.70007	SlogP: 3.57737	Reactive groups: 0

Topological Properties
Globularity: 0.190214	Sterimol/B1: 2.20132	Sterimol/B2: 2.79128	Sterimol/B3: 6.15982
Sterimol/B4: 9.61512	Sterimol/L: 14.9462

Surface and Volume Properties
Accessible surface: 624.401	Positive charged surface: 371.102	Negative charged surface: 253.299	Volume: 363.375
Hydrophobic surface: 490.868	Hydrophilic surface: 133.533

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.