MMsINC Database Search


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MMsINC code: MMs02249489

Type: Neutral
Formula: C₁₉H₂₆NO+

SMILES:

OCC[N+](C(Cc1ccccc1)c1ccccc1)(CC)C

InChI:

InChI=1/C19H26NO/c1-3-20(2,14-15-21)19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,19,21H,3,14-16H2,1-2H3/q+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.558 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -3.07999	SlogP: 3.52467	Reactive groups: 0

Topological Properties
Globularity: 0.27822	Sterimol/B1: 1.969	Sterimol/B2: 4.73885	Sterimol/B3: 5.00321
Sterimol/B4: 5.84849	Sterimol/L: 14.2487

Surface and Volume Properties
Accessible surface: 504.812	Positive charged surface: 342.612	Negative charged surface: 162.2	Volume: 303.375
Hydrophobic surface: 435.129	Hydrophilic surface: 69.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.