MMsINC Database Search


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MMsINC code: MMs01875214

Type: Neutral
Formula: C₁₇H₂₄NO+

SMILES:

O1CC2C(C(C1c1ccc[n+](c1)C)C(=CC2C)C)C

InChI:

InChI=1/C17H24NO/c1-11-8-12(2)16-13(3)15(11)10-19-17(16)14-6-5-7-18(4)9-14/h5-9,11,13,15-17H,10H2,1-4H3/q+1/t11-,13+,15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2224 kcal/mol

Physical Properties
Molecular Weight: 258.385 g/mol	logS: -2.1934	SlogP: 3.5016	Reactive groups: 0

Topological Properties
Globularity: 0.21486	Sterimol/B1: 2.20773	Sterimol/B2: 4.05036	Sterimol/B3: 4.45957
Sterimol/B4: 6.70187	Sterimol/L: 12.2499

Surface and Volume Properties
Accessible surface: 476.747	Positive charged surface: 387.333	Negative charged surface: 89.414	Volume: 275.625
Hydrophobic surface: 384.881	Hydrophilic surface: 91.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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.