MMsINC Database Search


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MMsINC code: MMs03445373

Type: Neutral
Formula: C₁₆H₂₆NO+

SMILES:

Oc1cc(ccc1)C1(CCCC[N+](C1)(C)C)CC

InChI:

InChI=1/C16H25NO/c1-4-16(14-8-7-9-15(18)12-14)10-5-6-11-17(2,3)13-16/h7-9,12H,4-6,10-11,13H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.178 kcal/mol

Physical Properties
Molecular Weight: 248.39 g/mol	logS: -2.17117	SlogP: 3.3003	Reactive groups: 0

Topological Properties
Globularity: 0.313287	Sterimol/B1: 2.14607	Sterimol/B2: 2.47288	Sterimol/B3: 5.69217
Sterimol/B4: 6.75665	Sterimol/L: 12.12

Surface and Volume Properties
Accessible surface: 463.317	Positive charged surface: 360.706	Negative charged surface: 102.611	Volume: 271.375
Hydrophobic surface: 354.753	Hydrophilic surface: 108.564

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.