MMsINC Database Search


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MMsINC code: MMs03400888

Type: Ionized
Formula: C₁₃H₃₁N₂O+

SMILES:

OC(CCCCC([NH2+]CCN)C)CCCC

InChI:

InChI=1/C13H30N2O/c1-3-4-8-13(16)9-6-5-7-12(2)15-11-10-14/h12-13,15-16H,3-11,14H2,1-2H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7664 kcal/mol

Physical Properties
Molecular Weight: 231.404 g/mol	logS: -1.51562	SlogP: 1.0085	Reactive groups: 0

Topological Properties
Globularity: 0.0310013	Sterimol/B1: 3.01185	Sterimol/B2: 3.49516	Sterimol/B3: 4.36283
Sterimol/B4: 5.3407	Sterimol/L: 18.8232

Surface and Volume Properties
Accessible surface: 567.717	Positive charged surface: 475.36	Negative charged surface: 92.3566	Volume: 276.375
Hydrophobic surface: 405.808	Hydrophilic surface: 161.909

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

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:

MMs03400887
PUBCHEM-ZINC05821876