MMsINC Database Search


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MMsINC code: MMs03286454

Type: Ionized
Formula: C₁₁H₂₃N₂O+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9161 kcal/mol

Physical Properties
Molecular Weight: 199.318 g/mol	logS: -1.43425	SlogP: -0.2205	Reactive groups: 0

Topological Properties
Globularity: 0.105441	Sterimol/B1: 2.60404	Sterimol/B2: 3.03423	Sterimol/B3: 4.59486
Sterimol/B4: 4.61858	Sterimol/L: 13.376

Surface and Volume Properties
Accessible surface: 441.743	Positive charged surface: 381.428	Negative charged surface: 60.315	Volume: 224.625
Hydrophobic surface: 327.881	Hydrophilic surface: 113.862

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:

MMs03286453
PUBCHEM-ZINC05496027