MMsINC Database Search


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MMsINC code: MMs02418544

Type: Neutral
Formula: C₁₉H₂₈NO+

SMILES:

O1C(C[N+]2(CC13CCCCC3)CCCC2)c1ccccc1

InChI:

InChI=1/C19H28NO/c1-3-9-17(10-4-1)18-15-20(13-7-8-14-20)16-19(21-18)11-5-2-6-12-19/h1,3-4,9-10,18H,2,5-8,11-16H2/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.415 kcal/mol

Physical Properties
Molecular Weight: 286.439 g/mol	logS: -3.44095	SlogP: 4.1669	Reactive groups: 0

Topological Properties
Globularity: 0.257295	Sterimol/B1: 3.69349	Sterimol/B2: 4.16593	Sterimol/B3: 4.2396
Sterimol/B4: 7.10816	Sterimol/L: 13.0638

Surface and Volume Properties
Accessible surface: 521.398	Positive charged surface: 383.368	Negative charged surface: 138.03	Volume: 307
Hydrophobic surface: 507.124	Hydrophilic surface: 14.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.