MMsINC Database Search


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MMsINC code: MMs02479913

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

OC(CC[NH+](CC(C)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C19H25NO/c1-16(17-9-5-3-6-10-17)15-20(2)14-13-19(21)18-11-7-4-8-12-18/h3-12,16,19,21H,13-15H2,1-2H3/p+1/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4101 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -3.26231	SlogP: 2.524	Reactive groups: 0

Topological Properties
Globularity: 0.119799	Sterimol/B1: 2.86042	Sterimol/B2: 3.38485	Sterimol/B3: 4.502
Sterimol/B4: 7.16363	Sterimol/L: 15.6547

Surface and Volume Properties
Accessible surface: 584.292	Positive charged surface: 400.013	Negative charged surface: 184.279	Volume: 320.5
Hydrophobic surface: 504.815	Hydrophilic surface: 79.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02479912
NCID-ZINC05607150