MMsINC Database Search


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MMsINC code: MMs00821249

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

O(C)c1ccccc1\C=C\C[NH+](Cc1ccccc1)CC

InChI:

InChI=1/C19H23NO/c1-3-20(16-17-10-5-4-6-11-17)15-9-13-18-12-7-8-14-19(18)21-2/h4-14H,3,15-16H2,1-2H3/p+1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7244 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -3.88325	SlogP: 3.0798	Reactive groups: 0

Topological Properties
Globularity: 0.150911	Sterimol/B1: 2.38792	Sterimol/B2: 3.18878	Sterimol/B3: 5.39651
Sterimol/B4: 8.41609	Sterimol/L: 15.0592

Surface and Volume Properties
Accessible surface: 593.303	Positive charged surface: 412.712	Negative charged surface: 180.591	Volume: 316.625
Hydrophobic surface: 545.621	Hydrophilic surface: 47.682

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:

MMs00821248
CHEMBRIDGE-ZINC04989102