MMsINC Database Search


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MMsINC code: MMs02675832

Type: Neutral
Formula: C₁₈H₂₂NO₂+

SMILES:

O(c1ccc(cc1)C(=O)CC[N+](C)(C)C)c1ccccc1

InChI:

InChI=1/C18H22NO2/c1-19(2,3)14-13-18(20)15-9-11-17(12-10-15)21-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7537 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.12193	SlogP: 3.7579	Reactive groups: 0

Topological Properties
Globularity: 0.0599372	Sterimol/B1: 2.14913	Sterimol/B2: 3.54714	Sterimol/B3: 4.17042
Sterimol/B4: 5.71854	Sterimol/L: 18.0143

Surface and Volume Properties
Accessible surface: 554.049	Positive charged surface: 383.941	Negative charged surface: 170.108	Volume: 298
Hydrophobic surface: 470.635	Hydrophilic surface: 83.414

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.