MMsINC Database Search


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MMsINC code: MMs00742416

Type: Ionized
Formula: C₁₅H₂₆NO+

SMILES:

O(CCC[NH+](CC)CC)c1ccccc1CC

InChI:

InChI=1/C15H25NO/c1-4-14-10-7-8-11-15(14)17-13-9-12-16(5-2)6-3/h7-8,10-11H,4-6,9,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4978 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -2.84064	SlogP: 1.94257	Reactive groups: 0

Topological Properties
Globularity: 0.0946786	Sterimol/B1: 2.56218	Sterimol/B2: 2.56619	Sterimol/B3: 5.0936
Sterimol/B4: 7.14958	Sterimol/L: 14.8991

Surface and Volume Properties
Accessible surface: 539.633	Positive charged surface: 400.571	Negative charged surface: 139.061	Volume: 275.875
Hydrophobic surface: 459.345	Hydrophilic surface: 80.288

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

search links for this molecule:

Parent related molecule:

MMs00742415
CHEMBRIDGE-ZINC02933126