MMsINC Database Search


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MMsINC code: MMs00189463

Type: Neutral
Formula: C₁₅H₂₆NO₂+

SMILES:

O(CC(O)C[N+](CC)(CC)CC)c1ccccc1

InChI:

InChI=1/C15H26NO2/c1-4-16(5-2,6-3)12-14(17)13-18-15-10-8-7-9-11-15/h7-11,14,17H,4-6,12-13H2,1-3H3/q+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127 kcal/mol

Physical Properties
Molecular Weight: 252.378 g/mol	logS: -1.98186	SlogP: 2.3028	Reactive groups: 0

Topological Properties
Globularity: 0.0942516	Sterimol/B1: 2.37909	Sterimol/B2: 3.85719	Sterimol/B3: 3.93434
Sterimol/B4: 7.21906	Sterimol/L: 15.8646

Surface and Volume Properties
Accessible surface: 506.372	Positive charged surface: 343.239	Negative charged surface: 163.132	Volume: 272.5
Hydrophobic surface: 399.915	Hydrophilic surface: 106.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.