MMsINC Database Search


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MMsINC code: MMs02394022

Type: Neutral
Formula: C₂₀H₂₆NO+

SMILES:

OC1C[N+](CCCC1(c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C20H26NO/c1-21(2)15-9-14-20(19(22)16-21,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,22H,9,14-16H2,1-2H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.233 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.05428	SlogP: 3.2038	Reactive groups: 0

Topological Properties
Globularity: 0.313627	Sterimol/B1: 2.89704	Sterimol/B2: 3.21799	Sterimol/B3: 5.00306
Sterimol/B4: 8.09791	Sterimol/L: 13.2534

Surface and Volume Properties
Accessible surface: 513.995	Positive charged surface: 375.18	Negative charged surface: 138.815	Volume: 310.75
Hydrophobic surface: 447.862	Hydrophilic surface: 66.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.