MMsINC Database Search


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MMsINC code: MMs02840662

Type: Neutral
Formula: C₁₉H₂₆NO+

SMILES:

O(CC[N+](CC)(CC)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C19H26NO/c1-4-20(3,5-2)15-16-21-19-14-10-9-13-18(19)17-11-7-6-8-12-17/h6-14H,4-5,15-16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.045 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -4.28357	SlogP: 4.2188	Reactive groups: 0

Topological Properties
Globularity: 0.108681	Sterimol/B1: 3.46596	Sterimol/B2: 4.78558	Sterimol/B3: 4.80029
Sterimol/B4: 6.98619	Sterimol/L: 14.2825

Surface and Volume Properties
Accessible surface: 562.306	Positive charged surface: 376.23	Negative charged surface: 182.868	Volume: 313.875
Hydrophobic surface: 491.215	Hydrophilic surface: 71.091

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.