MMsINC Database Search


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MMsINC code: MMs00810986

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1803 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -4.45558	SlogP: 2.5358	Reactive groups: 0

Topological Properties
Globularity: 0.0861446	Sterimol/B1: 2.46238	Sterimol/B2: 2.65469	Sterimol/B3: 4.79328
Sterimol/B4: 7.01845	Sterimol/L: 16.4261

Surface and Volume Properties
Accessible surface: 583.349	Positive charged surface: 435.473	Negative charged surface: 147.876	Volume: 320.5
Hydrophobic surface: 501.531	Hydrophilic surface: 81.818

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

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Parent related molecule:

MMs00810985
CHEMBRIDGE-ZINC04913495