MMsINC Database Search


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MMsINC code: MMs02283608

Type: Ionized
Formula: C₁₃H₂₇N₂O+

SMILES:

O=C(NCCCC[NH+]1CCCCC1)C(C)C

InChI:

InChI=1/C13H26N2O/c1-12(2)13(16)14-8-4-7-11-15-9-5-3-6-10-15/h12H,3-11H2,1-2H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.14447 kcal/mol

Physical Properties
Molecular Weight: 227.372 g/mol	logS: -1.2052	SlogP: 0.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0513106	Sterimol/B1: 2.51618	Sterimol/B2: 3.00137	Sterimol/B3: 4.45571
Sterimol/B4: 4.71674	Sterimol/L: 17.0563

Surface and Volume Properties
Accessible surface: 518.421	Positive charged surface: 431.805	Negative charged surface: 86.6152	Volume: 261.25
Hydrophobic surface: 416.638	Hydrophilic surface: 101.783

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

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:

MMs02283607
NCID-ZINC01641604