MMsINC Database Search


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MMsINC code: MMs02126457

Type: Neutral
Formula: C₂₀H₂₆NO+

SMILES:

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

InChI:

InChI=1/C20H26NO/c1-17(21(2,3)4)16-22-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-15,17H,16H2,1-4H3/q+1/b11-10+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.953 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.40416	SlogP: 4.3305	Reactive groups: 0

Topological Properties
Globularity: 0.0386874	Sterimol/B1: 2.44683	Sterimol/B2: 3.92299	Sterimol/B3: 4.28186
Sterimol/B4: 5.83157	Sterimol/L: 19.1539

Surface and Volume Properties
Accessible surface: 586.854	Positive charged surface: 394.382	Negative charged surface: 192.472	Volume: 325.625
Hydrophobic surface: 521.579	Hydrophilic surface: 65.275

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.