MMsINC Database Search


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MMsINC code: MMs00418403

Type: Ionized
Formula: C₁₃H₂₈N₃O+

SMILES:

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

InChI:

InChI=1/C13H27N3O/c1-12-7-4-5-10-16(12)13(17)11-14-8-6-9-15(2)3/h12,14H,4-11H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6488 kcal/mol

Physical Properties
Molecular Weight: 242.387 g/mol	logS: -0.58069	SlogP: -0.4884	Reactive groups: 0

Topological Properties
Globularity: 0.0379476	Sterimol/B1: 2.03407	Sterimol/B2: 3.11132	Sterimol/B3: 3.45541
Sterimol/B4: 6.84412	Sterimol/L: 16.8143

Surface and Volume Properties
Accessible surface: 537.907	Positive charged surface: 476.52	Negative charged surface: 61.387	Volume: 275.375
Hydrophobic surface: 423.997	Hydrophilic surface: 113.91

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:

MMs00418402
ASINEX-ZINC04969382