MMsINC Database Search


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MMsINC code: MMs00800112

Type: Ionized
Formula: C₁₅H₂₄NO₂+

SMILES:

O(CC=C)c1ccccc1OCC[NH+](CC)CC

InChI:

InChI=1/C15H23NO2/c1-4-12-17-14-9-7-8-10-15(14)18-13-11-16(5-2)6-3/h4,7-10H,1,5-6,11-13H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9665 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -2.50979	SlogP: 1.5549	Reactive groups: 0

Topological Properties
Globularity: 0.180364	Sterimol/B1: 2.56262	Sterimol/B2: 3.3303	Sterimol/B3: 5.49399
Sterimol/B4: 7.63563	Sterimol/L: 12.5753

Surface and Volume Properties
Accessible surface: 493.833	Positive charged surface: 350.077	Negative charged surface: 143.756	Volume: 281
Hydrophobic surface: 392.53	Hydrophilic surface: 101.303

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00800111
CHEMBRIDGE-ZINC04842754