MMsINC Database Search


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MMsINC code: MMs02399205

Type: Ionized
Formula: C₁₅H₃₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C15H32N2O2/c1-5-8-9-13-19-15(18)16-14(4)11-10-12-17(6-2)7-3/h14H,5-13H2,1-4H3,(H,16,18)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.9853 kcal/mol

Physical Properties
Molecular Weight: 273.441 g/mol	logS: -2.65802	SlogP: 1.9962	Reactive groups: 0

Topological Properties
Globularity: 0.0483388	Sterimol/B1: 3.36071	Sterimol/B2: 3.5196	Sterimol/B3: 3.76929
Sterimol/B4: 8.33456	Sterimol/L: 18.088

Surface and Volume Properties
Accessible surface: 631.448	Positive charged surface: 507.186	Negative charged surface: 124.261	Volume: 316.625
Hydrophobic surface: 482.978	Hydrophilic surface: 148.47

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:

MMs02399204
NCID-ZINC04742749