MMsINC Database Search


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MMsINC code: MMs03288625

Type: Ionized
Formula: C₁₁H₂₃N₂O+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3834 kcal/mol

Physical Properties
Molecular Weight: 199.318 g/mol	logS: -0.80735	SlogP: -0.2205	Reactive groups: 0

Topological Properties
Globularity: 0.123426	Sterimol/B1: 2.96348	Sterimol/B2: 3.60538	Sterimol/B3: 4.07328
Sterimol/B4: 4.09937	Sterimol/L: 13.578

Surface and Volume Properties
Accessible surface: 428.955	Positive charged surface: 357.711	Negative charged surface: 71.2433	Volume: 227.875
Hydrophobic surface: 310.567	Hydrophilic surface: 118.388

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:

MMs03288624
PUBCHEM-ZINC05501096