MMsINC Database Search


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MMsINC code: MMs00418491

Type: Ionized
Formula: C₁₅H₃₃N₃O+2

SMILES:

O=C(N1CCCCC1)C([NH2+]CCC[NH+](CC)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9469 kcal/mol

Physical Properties
Molecular Weight: 271.449 g/mol	logS: -1.21072	SlogP: -0.7344	Reactive groups: 0

Topological Properties
Globularity: 0.0627789	Sterimol/B1: 2.15678	Sterimol/B2: 3.76593	Sterimol/B3: 3.83123
Sterimol/B4: 6.68807	Sterimol/L: 17.4597

Surface and Volume Properties
Accessible surface: 585.156	Positive charged surface: 483.231	Negative charged surface: 101.925	Volume: 311.75
Hydrophobic surface: 461.612	Hydrophilic surface: 123.544

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

MMs00418490
ASINEX-ZINC04969452