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MMsINC code: MMs02343503

Type: Ionized
Formula: C₁₅H₂₀NO+

SMILES:

O1CC(=Cc2c1cccc2)C[NH+]1CCCCC1

InChI:

InChI=1/C15H19NO/c1-4-8-16(9-5-1)11-13-10-14-6-2-3-7-15(14)17-12-13/h2-3,6-7,10H,1,4-5,8-9,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8483 kcal/mol

Physical Properties
Molecular Weight: 230.331 g/mol	logS: -2.70072	SlogP: 1.5312	Reactive groups: 0

Topological Properties
Globularity: 0.105824	Sterimol/B1: 2.75868	Sterimol/B2: 3.34933	Sterimol/B3: 3.85103
Sterimol/B4: 5.31451	Sterimol/L: 14.5809

Surface and Volume Properties
Accessible surface: 469.865	Positive charged surface: 355.875	Negative charged surface: 113.99	Volume: 248
Hydrophobic surface: 429.478	Hydrophilic surface: 40.387

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:

MMs02343502
NCID-ZINC01718135