MMsINC Database Search


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MMsINC code: MMs03945847

Type: Neutral
Formula: C₂₂H₂₁N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20N2O/c1-17(18-10-4-2-5-11-18)24-21-15-9-8-14-20(21)23-22(24)16-25-19-12-6-3-7-13-19/h2-15,17H,16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.992 kcal/mol

Physical Properties
Molecular Weight: 329.423 g/mol	logS: -5.41941	SlogP: 5.0056	Reactive groups: 0

Topological Properties
Globularity: 0.11015	Sterimol/B1: 2.10152	Sterimol/B2: 4.5255	Sterimol/B3: 6.03457
Sterimol/B4: 7.03924	Sterimol/L: 15.9042

Surface and Volume Properties
Accessible surface: 591.432	Positive charged surface: 352.106	Negative charged surface: 239.327	Volume: 334.625
Hydrophobic surface: 528.371	Hydrophilic surface: 63.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.