MMsINC Database Search


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MMsINC code: MMs02864288

Type: Ionized
Formula: C₁₃H₂₉N₂O₂+

SMILES:

O(CCC)C(=O)NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C13H28N2O2/c1-5-11-17-13(16)14-12(4)9-8-10-15(6-2)7-3/h12H,5-11H2,1-4H3,(H,14,16)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.6008 kcal/mol

Physical Properties
Molecular Weight: 245.387 g/mol	logS: -1.62758	SlogP: 1.216	Reactive groups: 0

Topological Properties
Globularity: 0.0711338	Sterimol/B1: 3.13266	Sterimol/B2: 3.32016	Sterimol/B3: 3.59626
Sterimol/B4: 8.69207	Sterimol/L: 15.704

Surface and Volume Properties
Accessible surface: 569.418	Positive charged surface: 453.619	Negative charged surface: 115.798	Volume: 282.25
Hydrophobic surface: 421.106	Hydrophilic surface: 148.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02864287
PUBCHEM-ZINC02044175