MMsINC Database Search


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MMsINC code: MMs03512807

Type: Ionized
Formula: C₁₁H₂₃N₂O+

SMILES:

O=C(N1CC[NH+](CC1)CC)C(C)(C)C

InChI:

InChI=1/C11H22N2O/c1-5-12-6-8-13(9-7-12)10(14)11(2,3)4/h5-9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.235 kcal/mol

Physical Properties
Molecular Weight: 199.318 g/mol	logS: -0.61934	SlogP: -0.2205	Reactive groups: 0

Topological Properties
Globularity: 0.120437	Sterimol/B1: 2.47409	Sterimol/B2: 3.49109	Sterimol/B3: 3.61933
Sterimol/B4: 5.26574	Sterimol/L: 13.438

Surface and Volume Properties
Accessible surface: 432.581	Positive charged surface: 348.542	Negative charged surface: 84.039	Volume: 226.5
Hydrophobic surface: 319.413	Hydrophilic surface: 113.168

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03512806
PUBCHEM-ZINC06046502