MMsINC Database Search


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MMsINC code: MMs01724796

Type: Ionized
Formula: C₁₉H₂₈NO+

SMILES:

Oc1cc2c(CC3[NH+](CCC2(C)C3C)CC=C(C)C)cc1

InChI:

InChI=1/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/p+1/t14-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1863 kcal/mol

Physical Properties
Molecular Weight: 286.439 g/mol	logS: -3.41629	SlogP: 2.46547	Reactive groups: 0

Topological Properties
Globularity: 0.216144	Sterimol/B1: 2.16648	Sterimol/B2: 3.11098	Sterimol/B3: 5.29369
Sterimol/B4: 7.72894	Sterimol/L: 14.2562

Surface and Volume Properties
Accessible surface: 535.135	Positive charged surface: 385.827	Negative charged surface: 149.308	Volume: 315.875
Hydrophobic surface: 433.838	Hydrophilic surface: 101.297

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:

MMs01724795
FDA-ZINC00000596