MMsINC Database Search


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MMsINC code: MMs02322491

Type: Ionized
Formula: C₁₄H₃₁N₂O₂+

SMILES:

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

InChI:

InChI=1/C14H30N2O2/c1-5-8-12-18-14(17)15-13(4)10-9-11-16(6-2)7-3/h13H,5-12H2,1-4H3,(H,15,17)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.8013 kcal/mol

Physical Properties
Molecular Weight: 259.414 g/mol	logS: -2.1428	SlogP: 1.6061	Reactive groups: 0

Topological Properties
Globularity: 0.0584739	Sterimol/B1: 3.01281	Sterimol/B2: 3.82798	Sterimol/B3: 3.84229
Sterimol/B4: 8.141	Sterimol/L: 16.8856

Surface and Volume Properties
Accessible surface: 593.303	Positive charged surface: 475.762	Negative charged surface: 117.541	Volume: 299.125
Hydrophobic surface: 447.686	Hydrophilic surface: 145.617

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:

MMs02322490
NCID-ZINC01690147