MMsINC Database Search


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MMsINC code: MMs03030008

Type: Neutral
Formula: C₂₂H₂₈NO₂+

SMILES:

O(CC([N+]1(CCCCC1)C)C)c1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C22H28NO2/c1-18(23(2)15-9-4-10-16-23)17-25-21-14-8-7-13-20(21)22(24)19-11-5-3-6-12-19/h3,5-8,11-14,18H,4,9-10,15-17H2,1-2H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.138 kcal/mol

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.35694	SlogP: 4.3154	Reactive groups: 0

Topological Properties
Globularity: 0.289691	Sterimol/B1: 2.36145	Sterimol/B2: 4.47664	Sterimol/B3: 6.47835
Sterimol/B4: 7.72438	Sterimol/L: 12.2215

Surface and Volume Properties
Accessible surface: 571.021	Positive charged surface: 382.412	Negative charged surface: 188.608	Volume: 353.625
Hydrophobic surface: 519.474	Hydrophilic surface: 51.547

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