MMsINC Database Search


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MMsINC code: MMs03376320

Type: Neutral
Formula: C₂₂H₃₀NO+

SMILES:

O(CC([N+]1(CCCCC1)C)C)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C22H30NO/c1-19(23(2)15-9-4-10-16-23)18-24-22-14-8-7-13-21(22)17-20-11-5-3-6-12-20/h3,5-8,11-14,19H,4,9-10,15-18H2,1-2H3/q+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.717 kcal/mol

Physical Properties
Molecular Weight: 324.488 g/mol	logS: -4.08706	SlogP: 4.67517	Reactive groups: 0

Topological Properties
Globularity: 0.0924562	Sterimol/B1: 3.05091	Sterimol/B2: 3.91385	Sterimol/B3: 4.73278
Sterimol/B4: 7.40108	Sterimol/L: 15.7139

Surface and Volume Properties
Accessible surface: 586.724	Positive charged surface: 405.209	Negative charged surface: 181.515	Volume: 351.75
Hydrophobic surface: 551.754	Hydrophilic surface: 34.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.