MMsINC Database Search


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MMsINC code: MMs02877810

Type: Ionized
Formula: C₁₁H₂₃N₂O+

SMILES:

O=C(N)C1CCC[NH+](C1)CCCCC

InChI:

InChI=1/C11H22N2O/c1-2-3-4-7-13-8-5-6-10(9-13)11(12)14/h10H,2-9H2,1H3,(H2,12,14)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.038731 kcal/mol

Physical Properties
Molecular Weight: 199.318 g/mol	logS: -1.61088	SlogP: -0.0432	Reactive groups: 0

Topological Properties
Globularity: 0.053418	Sterimol/B1: 2.96169	Sterimol/B2: 3.23712	Sterimol/B3: 3.63977
Sterimol/B4: 4.82948	Sterimol/L: 15.4686

Surface and Volume Properties
Accessible surface: 459.159	Positive charged surface: 373.326	Negative charged surface: 85.8327	Volume: 222.375
Hydrophobic surface: 315.931	Hydrophilic surface: 143.228

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02877809
PUBCHEM-ZINC02160108