MMsINC Database Search


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MMsINC code: MMs00418477

Type: Ionized
Formula: C₁₅H₃₂N₃O+

SMILES:

O=C(N1CCCCC1C)CNCCC[NH+](CC)CC

InChI:

InChI=1/C15H31N3O/c1-4-17(5-2)11-8-10-16-13-15(19)18-12-7-6-9-14(18)3/h14,16H,4-13H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0993 kcal/mol

Physical Properties
Molecular Weight: 270.441 g/mol	logS: -1.23511	SlogP: 0.2918	Reactive groups: 0

Topological Properties
Globularity: 0.0760443	Sterimol/B1: 2.43269	Sterimol/B2: 4.34142	Sterimol/B3: 4.56615
Sterimol/B4: 6.25572	Sterimol/L: 16.8246

Surface and Volume Properties
Accessible surface: 589.212	Positive charged surface: 487.476	Negative charged surface: 101.736	Volume: 308
Hydrophobic surface: 474.01	Hydrophilic surface: 115.202

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00418476
ASINEX-ZINC04969440