MMsINC Database Search


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MMsINC code: MMs03812824

Type: Ionized
Formula: C₁₇H₂₈N₃O+

SMILES:

O=C(N(CCc1ccccc1)C1CC[NH+](CC1)C)NCC

InChI:

InChI=1/C17H27N3O/c1-3-18-17(21)20(16-10-12-19(2)13-11-16)14-9-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.98231 kcal/mol

Physical Properties
Molecular Weight: 290.431 g/mol	logS: -2.0808	SlogP: 0.93767	Reactive groups: 0

Topological Properties
Globularity: 0.0816912	Sterimol/B1: 2.57333	Sterimol/B2: 3.6518	Sterimol/B3: 3.79043
Sterimol/B4: 10.9025	Sterimol/L: 15.4337

Surface and Volume Properties
Accessible surface: 587.915	Positive charged surface: 451.252	Negative charged surface: 136.663	Volume: 318.625
Hydrophobic surface: 498.707	Hydrophilic surface: 89.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03812823
PUBCHEM-ZINC06594408