MMsINC Database Search


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MMsINC code: MMs02391505

Type: Ionized
Formula: C₁₄H₃₁N₂O₂+

SMILES:

O(CC)C(=O)NCCC[NH+](CCCC)CCCC

InChI:

InChI=1/C14H30N2O2/c1-4-7-11-16(12-8-5-2)13-9-10-15-14(17)18-6-3/h4-13H2,1-3H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.6523 kcal/mol

Physical Properties
Molecular Weight: 259.414 g/mol	logS: -2.33081	SlogP: 1.6077	Reactive groups: 0

Topological Properties
Globularity: 0.112978	Sterimol/B1: 2.18896	Sterimol/B2: 2.51847	Sterimol/B3: 5.52124
Sterimol/B4: 10.9869	Sterimol/L: 15.392

Surface and Volume Properties
Accessible surface: 613.895	Positive charged surface: 500.394	Negative charged surface: 113.501	Volume: 301.5
Hydrophobic surface: 470.175	Hydrophilic surface: 143.72

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

search links for this molecule:

Parent related molecule:

MMs02391504
NCID-ZINC04577434