MMsINC Database Search


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MMsINC code: MMs01614776

Type: Neutral
Formula: C₂₂H₃₀NO₂+

SMILES:

O(Cc1ccccc1)CC(O)C[N+]1(CCCCC1)Cc1ccccc1

InChI:

InChI=1/C22H30NO2/c24-22(19-25-18-21-12-6-2-7-13-21)17-23(14-8-3-9-15-23)16-20-10-4-1-5-11-20/h1-2,4-7,10-13,22,24H,3,8-9,14-19H2/q+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.568 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -3.5881	SlogP: 4.2978	Reactive groups: 0

Topological Properties
Globularity: 0.0927288	Sterimol/B1: 2.45574	Sterimol/B2: 3.55356	Sterimol/B3: 4.01689
Sterimol/B4: 8.98653	Sterimol/L: 17.0049

Surface and Volume Properties
Accessible surface: 634.062	Positive charged surface: 428.519	Negative charged surface: 205.544	Volume: 359.5
Hydrophobic surface: 580.04	Hydrophilic surface: 54.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.