MMsINC Database Search


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MMsINC code: MMs02467711

Type: Neutral
Formula: C₁₇H₂₆NO₂+

SMILES:

O(C(=O)c1ccc[n+](c1)C)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C17H26NO2/c1-12(2)15-8-7-13(3)10-16(15)20-17(19)14-6-5-9-18(4)11-14/h5-6,9,11-13,15-16H,7-8,10H2,1-4H3/q+1/t13-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9462 kcal/mol

Physical Properties
Molecular Weight: 276.4 g/mol	logS: -3.59666	SlogP: 3.4879	Reactive groups: 0

Topological Properties
Globularity: 0.161998	Sterimol/B1: 2.00164	Sterimol/B2: 3.54123	Sterimol/B3: 4.81336
Sterimol/B4: 9.01503	Sterimol/L: 13.76

Surface and Volume Properties
Accessible surface: 537.828	Positive charged surface: 411.907	Negative charged surface: 125.921	Volume: 296.125
Hydrophobic surface: 399.303	Hydrophilic surface: 138.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.