MMsINC Database Search


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MMsINC code: MMs03400341

Type: Neutral
Formula: C₁₀H₂₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C10H22N2O2/c1-5-6-7-11-10(13)14-9-8-12(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)=28.7587 kcal/mol

Physical Properties
Molecular Weight: 203.306 g/mol	logS: -0.65164	SlogP: 1.2189	Reactive groups: 0

Topological Properties
Globularity: 0.0523645	Sterimol/B1: 2.91938	Sterimol/B2: 3.36042	Sterimol/B3: 3.5745
Sterimol/B4: 4.76176	Sterimol/L: 15.8387

Surface and Volume Properties
Accessible surface: 468.967	Positive charged surface: 411.773	Negative charged surface: 57.1948	Volume: 223.125
Hydrophobic surface: 340.901	Hydrophilic surface: 128.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.