MMsINC Database Search


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MMsINC code: MMs00308753

Type: Ionized
Formula: C₁₉H₃₁N₃O+2

SMILES:

O=C1Nc2c(C=C1C[NH2+]CCC[NH+](CC)CC)ccc(C)c2C

InChI:

InChI=1/C19H29N3O/c1-5-22(6-2)11-7-10-20-13-17-12-16-9-8-14(3)15(4)18(16)21-19(17)23/h8-9,12,20H,5-7,10-11,13H2,1-4H3,(H,21,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3458 kcal/mol

Physical Properties
Molecular Weight: 317.477 g/mol	logS: -3.33141	SlogP: 0.51714	Reactive groups: 0

Topological Properties
Globularity: 0.0523917	Sterimol/B1: 2.12733	Sterimol/B2: 3.67973	Sterimol/B3: 5.11794
Sterimol/B4: 6.71228	Sterimol/L: 19.4308

Surface and Volume Properties
Accessible surface: 646.683	Positive charged surface: 480.481	Negative charged surface: 166.202	Volume: 348.75
Hydrophobic surface: 510.344	Hydrophilic surface: 136.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00308752
ASINEX-ZINC04132822