MMsINC Database Search


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MMsINC code: MMs02322493

Type: Ionized
Formula: C₁₄H₃₁N₂O₂+

SMILES:

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

InChI:

InChI=1/C14H30N2O2/c1-6-16(7-2)10-8-9-13(5)15-14(17)18-11-12(3)4/h12-13H,6-11H2,1-5H3,(H,15,17)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.02654 kcal/mol

Physical Properties
Molecular Weight: 259.414 g/mol	logS: -1.82935	SlogP: 1.462	Reactive groups: 0

Topological Properties
Globularity: 0.159018	Sterimol/B1: 2.18453	Sterimol/B2: 2.31831	Sterimol/B3: 6.70241
Sterimol/B4: 8.66946	Sterimol/L: 14.217

Surface and Volume Properties
Accessible surface: 593.084	Positive charged surface: 468.499	Negative charged surface: 124.585	Volume: 300.75
Hydrophobic surface: 432.294	Hydrophilic surface: 160.79

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:

MMs02322492
NCID-ZINC01690148