MMsINC Database Search


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MMsINC code: MMs01726901

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

Oc1cc2C34C(C([NH+](CC3)CC=C)Cc2cc1)CCCC4

InChI:

InChI=1/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/p+1/t16-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.907 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -3.68389	SlogP: 2.21947	Reactive groups: 0

Topological Properties
Globularity: 0.27857	Sterimol/B1: 3.21232	Sterimol/B2: 5.05828	Sterimol/B3: 5.26587
Sterimol/B4: 5.67055	Sterimol/L: 12.9031

Surface and Volume Properties
Accessible surface: 509.021	Positive charged surface: 374.736	Negative charged surface: 134.285	Volume: 302.625
Hydrophobic surface: 403.127	Hydrophilic surface: 105.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01726900
FDA-ZINC03830989