MMsINC Database Search


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MMsINC code: MMs02326972

Type: Ionized
Formula: C₁₁H₂₂NO+

SMILES:

O=C1CCCCC1C[NH+](CC)CC

InChI:

InChI=1/C11H21NO/c1-3-12(4-2)9-10-7-5-6-8-11(10)13/h10H,3-9H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.6727 kcal/mol

Physical Properties
Molecular Weight: 184.303 g/mol	logS: -1.15581	SlogP: 0.6704	Reactive groups: 0

Topological Properties
Globularity: 0.216035	Sterimol/B1: 2.45949	Sterimol/B2: 3.76933	Sterimol/B3: 4.02474
Sterimol/B4: 6.31281	Sterimol/L: 11.1381

Surface and Volume Properties
Accessible surface: 416.141	Positive charged surface: 332.268	Negative charged surface: 83.8724	Volume: 211.125
Hydrophobic surface: 347.465	Hydrophilic surface: 68.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02326971
NCID-ZINC01696188