MMsINC Database Search


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MMsINC code: MMs03242641

Type: Neutral
Formula: C₂₃H₂₄NO₂+

SMILES:

O(C(=O)c1c[n+](C(C)C)c(cc1-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C23H24NO2/c1-4-26-23(25)21-16-24(17(2)3)22(19-13-9-6-10-14-19)15-20(21)18-11-7-5-8-12-18/h5-17H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.886 kcal/mol

Physical Properties
Molecular Weight: 346.45 g/mol	logS: -6.18128	SlogP: 5.1612	Reactive groups: 0

Topological Properties
Globularity: 0.0879184	Sterimol/B1: 1.99323	Sterimol/B2: 3.55035	Sterimol/B3: 3.66163
Sterimol/B4: 10.1979	Sterimol/L: 15.1759

Surface and Volume Properties
Accessible surface: 640.984	Positive charged surface: 410.072	Negative charged surface: 227.282	Volume: 359.875
Hydrophobic surface: 553.185	Hydrophilic surface: 87.799

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.