MMsINC Database Search


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MMsINC code: MMs00601238

Type: Neutral
Formula: C₁₉H₂₆NO+

SMILES:

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

InChI:

InChI=1/C19H26NO/c1-16-10-12-18(13-11-16)19(17-8-6-5-7-9-17)21-15-14-20(2,3)4/h5-13,19H,14-15H2,1-4H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4983 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -3.51041	SlogP: 3.90272	Reactive groups: 0

Topological Properties
Globularity: 0.190058	Sterimol/B1: 2.41647	Sterimol/B2: 3.66226	Sterimol/B3: 4.30458
Sterimol/B4: 10.4762	Sterimol/L: 13.3455

Surface and Volume Properties
Accessible surface: 561.901	Positive charged surface: 413.756	Negative charged surface: 148.144	Volume: 316
Hydrophobic surface: 511.18	Hydrophilic surface: 50.721

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.