MMsINC Database Search


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MMsINC code: MMs02840380

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

O(C(=O)c1ccccc1)CCC[NH+](CCc1ccccc1)C

InChI:

InChI=1/C19H23NO2/c1-20(15-13-17-9-4-2-5-10-17)14-8-16-22-19(21)18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.453 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.67125	SlogP: 1.99087	Reactive groups: 0

Topological Properties
Globularity: 0.0437043	Sterimol/B1: 2.0368	Sterimol/B2: 2.90914	Sterimol/B3: 4.20567
Sterimol/B4: 6.28617	Sterimol/L: 20.5261

Surface and Volume Properties
Accessible surface: 622.764	Positive charged surface: 414.089	Negative charged surface: 208.675	Volume: 321.25
Hydrophobic surface: 548.691	Hydrophilic surface: 74.073

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:

MMs02840379
PUBCHEM-ZINC01997789