MMsINC Database Search


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MMsINC code: MMs00119784

Type: Neutral
Formula: C₁₅H₂₆NO+

SMILES:

OCC[N+](Cc1ccccc1)(CCC)CCC

InChI:

InChI=1/C15H26NO/c1-3-10-16(11-4-2,12-13-17)14-15-8-6-5-7-9-15/h5-9,17H,3-4,10-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.917 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -1.98137	SlogP: 3.0821	Reactive groups: 0

Topological Properties
Globularity: 0.120502	Sterimol/B1: 2.3029	Sterimol/B2: 2.88455	Sterimol/B3: 3.67425
Sterimol/B4: 8.48668	Sterimol/L: 13.4038

Surface and Volume Properties
Accessible surface: 465.028	Positive charged surface: 335.212	Negative charged surface: 129.817	Volume: 262.25
Hydrophobic surface: 367.576	Hydrophilic surface: 97.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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.