MMsINC Database Search


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MMsINC code: MMs01767563

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CC)c1ccc(\N=C\2/c3c4N(C/2=O)C(CC(c4ccc3)C)(C)C)cc1

InChI:

InChI=1/C22H24N2O2/c1-5-26-16-11-9-15(10-12-16)23-19-18-8-6-7-17-14(2)13-22(3,4)24(20(17)18)21(19)25/h6-12,14H,5,13H2,1-4H3/b23-19+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.769 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.78623	SlogP: 4.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0583516	Sterimol/B1: 3.43038	Sterimol/B2: 3.80514	Sterimol/B3: 4.07483
Sterimol/B4: 6.13178	Sterimol/L: 16.9149

Surface and Volume Properties
Accessible surface: 601.732	Positive charged surface: 392.036	Negative charged surface: 209.696	Volume: 350.625
Hydrophobic surface: 471.047	Hydrophilic surface: 130.685

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.