MMsINC Database Search


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MMsINC code: MMs01408847

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

OC(C[NH+](Cc1ccc(cc1)C(C)C)C)c1ccccc1

InChI:

InChI=1/C19H25NO/c1-15(2)17-11-9-16(10-12-17)13-20(3)14-19(21)18-7-5-4-6-8-18/h4-12,15,19,21H,13-14H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2121 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -4.30166	SlogP: 2.9202	Reactive groups: 0

Topological Properties
Globularity: 0.0745629	Sterimol/B1: 2.43452	Sterimol/B2: 2.85698	Sterimol/B3: 4.66144
Sterimol/B4: 6.15196	Sterimol/L: 18.1715

Surface and Volume Properties
Accessible surface: 589.32	Positive charged surface: 413.655	Negative charged surface: 175.665	Volume: 318.75
Hydrophobic surface: 493.428	Hydrophilic surface: 95.892

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:

MMs01408846
ENAMINE-ZINC03383828