MMsINC Database Search


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MMsINC code: MMs01161725

Type: Ionized
Formula: C₁₈H₂₈N₃O+

SMILES:

O=C1N(CC)C(=Nc2c1cccc2)C([NH2+]CCCCCC)C

InChI:

InChI=1/C18H27N3O/c1-4-6-7-10-13-19-14(3)17-20-16-12-9-8-11-15(16)18(22)21(17)5-2/h8-9,11-12,14,19H,4-7,10,13H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4454 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -4.55707	SlogP: 2.7245	Reactive groups: 0

Topological Properties
Globularity: 0.0882165	Sterimol/B1: 3.49508	Sterimol/B2: 4.45907	Sterimol/B3: 5.65489
Sterimol/B4: 5.93421	Sterimol/L: 16.6082

Surface and Volume Properties
Accessible surface: 611.558	Positive charged surface: 443.915	Negative charged surface: 167.642	Volume: 328.875
Hydrophobic surface: 501.201	Hydrophilic surface: 110.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01161724
COMGENEX-ZINC04796074