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MMsINC code: MMs02649817

Type: Ionized
Formula: C₁₄H₂₄NO₂+

SMILES:

OCC[NH+](Cc1ccc(cc1)C(C)C)CCO

InChI:

InChI=1/C14H23NO2/c1-12(2)14-5-3-13(4-6-14)11-15(7-9-16)8-10-17/h3-6,12,16-17H,7-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8757 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -2.33122	SlogP: 0.4459	Reactive groups: 0

Topological Properties
Globularity: 0.104784	Sterimol/B1: 2.75024	Sterimol/B2: 4.1526	Sterimol/B3: 4.65116
Sterimol/B4: 5.5451	Sterimol/L: 14.1541

Surface and Volume Properties
Accessible surface: 501.042	Positive charged surface: 404.617	Negative charged surface: 96.4249	Volume: 263.375
Hydrophobic surface: 372.007	Hydrophilic surface: 129.035

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

MMs02649816
PUBCHEM-ZINC00279834