MMsINC Database Search


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MMsINC code: MMs00462963

Type: Neutral
Formula: C₁₉H₂₈NO₂+

SMILES:

O(CC1C2[N+](CCC1)(CCCC2)C)C(=O)Cc1ccccc1

InChI:

InChI=1/C19H28NO2/c1-20-12-6-5-11-18(20)17(10-7-13-20)15-22-19(21)14-16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3/q+1/t17-,18+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0708 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -2.97845	SlogP: 3.18137	Reactive groups: 1

Topological Properties
Globularity: 0.095888	Sterimol/B1: 2.37064	Sterimol/B2: 4.89402	Sterimol/B3: 5.00513
Sterimol/B4: 5.46967	Sterimol/L: 16.2936

Surface and Volume Properties
Accessible surface: 562.923	Positive charged surface: 425.903	Negative charged surface: 137.02	Volume: 318.25
Hydrophobic surface: 509.492	Hydrophilic surface: 53.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.