MMsINC Database Search


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MMsINC code: MMs02676783

Type: Neutral
Formula: C₁₉H₂₇NO+2

SMILES:

[o+]1c(cc(cc1C(C)(C)C)-c1cc[n+](cc1)C)C(C)(C)C

InChI:

InChI=1/C19H27NO/c1-18(2,3)16-12-15(13-17(21-16)19(4,5)6)14-8-10-20(7)11-9-14/h8-13H,1-7H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.558 kcal/mol

Physical Properties
Molecular Weight: 285.431 g/mol	logS: -4.13304	SlogP: 5.0064	Reactive groups: 0

Topological Properties
Globularity: 0.0791312	Sterimol/B1: 2.37608	Sterimol/B2: 2.39089	Sterimol/B3: 4.87415
Sterimol/B4: 8.69709	Sterimol/L: 14.1905

Surface and Volume Properties
Accessible surface: 557.68	Positive charged surface: 406.64	Negative charged surface: 139.969	Volume: 316.375
Hydrophobic surface: 401.814	Hydrophilic surface: 155.866

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.