MMsINC Database Search


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MMsINC code: MMs01826189

Type: Ionized
Formula: C₁₃H₂₄N₂O+2

SMILES:

OC(C[NH2+]CCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C13H22N2O/c1-15(2)10-6-9-14-11-13(16)12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3/p+2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5891 kcal/mol

Physical Properties
Molecular Weight: 224.348 g/mol	logS: -0.97372	SlogP: -1.0865	Reactive groups: 0

Topological Properties
Globularity: 0.0406161	Sterimol/B1: 2.43866	Sterimol/B2: 3.10955	Sterimol/B3: 3.67742
Sterimol/B4: 5.28993	Sterimol/L: 17.2195

Surface and Volume Properties
Accessible surface: 519.212	Positive charged surface: 420.624	Negative charged surface: 98.5872	Volume: 256.25
Hydrophobic surface: 395.617	Hydrophilic surface: 123.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01826188
IBS-ZINC02295537