MMsINC Database Search


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MMsINC code: MMs02851153

Type: Neutral
Formula: C₁₄H₃₀NO₂+

SMILES:

O(C(=O)C(CCC)(C)C)CC[N+](CC)(CC)C

InChI:

InChI=1/C14H30NO2/c1-7-10-14(4,5)13(16)17-12-11-15(6,8-2)9-3/h7-12H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9786 kcal/mol

Physical Properties
Molecular Weight: 244.399 g/mol	logS: -2.06375	SlogP: 2.8423	Reactive groups: 0

Topological Properties
Globularity: 0.0927945	Sterimol/B1: 3.05589	Sterimol/B2: 3.85392	Sterimol/B3: 3.95255
Sterimol/B4: 4.23721	Sterimol/L: 15.9363

Surface and Volume Properties
Accessible surface: 500.109	Positive charged surface: 378.857	Negative charged surface: 121.252	Volume: 276.625
Hydrophobic surface: 363.383	Hydrophilic surface: 136.726

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

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Ions/Tautomers related molecules: no related molecules available.