MMsINC Database Search


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MMsINC code: MMs02235856

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.312 kcal/mol

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

Topological Properties
Globularity: 0.280525	Sterimol/B1: 3.15384	Sterimol/B2: 4.92283	Sterimol/B3: 5.06227
Sterimol/B4: 6.00421	Sterimol/L: 13.2782

Surface and Volume Properties
Accessible surface: 507.7	Positive charged surface: 374.469	Negative charged surface: 133.231	Volume: 309.25
Hydrophobic surface: 443.377	Hydrophilic surface: 64.323

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.