MMsINC Database Search


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MMsINC code: MMs02670666

Type: Neutral
Formula: C₁₇H₂₂NO+

SMILES:

O(Cc1[n+](cccc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H22NO/c1-17(2,3)14-8-10-16(11-9-14)19-13-15-7-5-6-12-18(15)4/h5-12H,13H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0804 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.98714	SlogP: 4.0132	Reactive groups: 0

Topological Properties
Globularity: 0.0330564	Sterimol/B1: 2.37583	Sterimol/B2: 3.93034	Sterimol/B3: 4.72852
Sterimol/B4: 4.87339	Sterimol/L: 16.1638

Surface and Volume Properties
Accessible surface: 525.103	Positive charged surface: 362.793	Negative charged surface: 162.31	Volume: 280.875
Hydrophobic surface: 423.967	Hydrophilic surface: 101.136

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

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.