MMsINC Database Search


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MMsINC code: MMs03029053

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

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

InChI:

InChI=1/C19H25NO/c1-4-20(3)15-16(2)19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,21H,4,15H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8874 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -3.52805	SlogP: 2.4047	Reactive groups: 0

Topological Properties
Globularity: 0.225545	Sterimol/B1: 2.82995	Sterimol/B2: 3.78882	Sterimol/B3: 5.46854
Sterimol/B4: 7.23737	Sterimol/L: 13.5509

Surface and Volume Properties
Accessible surface: 550.445	Positive charged surface: 376.621	Negative charged surface: 173.824	Volume: 319.5
Hydrophobic surface: 466.913	Hydrophilic surface: 83.532

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03029052
PUBCHEM-ZINC03634714