MMsINC Database Search


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MMsINC code: MMs02991892

Type: Neutral
Formula: C₂₃H₃₀NO+

SMILES:

O=C(CC[N+](Cc1ccccc1C)(C)C)c1cc2CCCCc2cc1

InChI:

InChI=1/C23H30NO/c1-18-8-4-5-11-22(18)17-24(2,3)15-14-23(25)21-13-12-19-9-6-7-10-20(19)16-21/h4-5,8,11-13,16H,6-7,9-10,14-15,17H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.843 kcal/mol

Physical Properties
Molecular Weight: 336.499 g/mol	logS: -5.45728	SlogP: 4.98956	Reactive groups: 0

Topological Properties
Globularity: 0.055895	Sterimol/B1: 2.16228	Sterimol/B2: 2.38453	Sterimol/B3: 5.37557
Sterimol/B4: 5.58153	Sterimol/L: 19.542

Surface and Volume Properties
Accessible surface: 614.199	Positive charged surface: 432.024	Negative charged surface: 182.175	Volume: 360.375
Hydrophobic surface: 550.472	Hydrophilic surface: 63.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.