MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02325216

Type: Ionized
Formula: C₁₅H₂₆NO+

SMILES:

OCCCCCC[NH+](Cc1ccccc1C)C

InChI:

InChI=1/C15H25NO/c1-14-9-5-6-10-15(14)13-16(2)11-7-3-4-8-12-17/h5-6,9-10,17H,3-4,7-8,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2879 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -2.3104	SlogP: 1.82882	Reactive groups: 0

Topological Properties
Globularity: 0.0494987	Sterimol/B1: 2.43972	Sterimol/B2: 3.02014	Sterimol/B3: 3.3483
Sterimol/B4: 6.54568	Sterimol/L: 17.8387

Surface and Volume Properties
Accessible surface: 539.209	Positive charged surface: 407.965	Negative charged surface: 131.243	Volume: 276.125
Hydrophobic surface: 458.562	Hydrophilic surface: 80.647

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

search links for this molecule:

Parent related molecule:

MMs02325215
NCID-ZINC01693778