MMsINC Database Search


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MMsINC code: MMs01038468

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O(CCCC)c1nc(nc(C)c1Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H24N2O/c1-3-4-15-25-22-20(16-18-11-7-5-8-12-18)17(2)23-21(24-22)19-13-9-6-10-14-19/h5-14H,3-4,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7463 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.49556	SlogP: 5.22169	Reactive groups: 0

Topological Properties
Globularity: 0.119393	Sterimol/B1: 2.52403	Sterimol/B2: 3.49203	Sterimol/B3: 4.48085
Sterimol/B4: 11.8944	Sterimol/L: 14.3118

Surface and Volume Properties
Accessible surface: 635.367	Positive charged surface: 397.64	Negative charged surface: 232.031	Volume: 351.75
Hydrophobic surface: 589.708	Hydrophilic surface: 45.659

Pharmacophoric Properties
Hydrogen bond donors: 0	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.