MMsINC Database Search


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MMsINC code: MMs00910556

Type: Ionized
Formula: C₁₆H₂₈N₃O₂+

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C16H27N3O2/c1-6-19(7-2)10-8-9-17-16(21)15-11(3)14(13(5)20)12(4)18-15/h18H,6-10H2,1-5H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1159 kcal/mol

Physical Properties
Molecular Weight: 294.419 g/mol	logS: -1.64297	SlogP: 0.87874	Reactive groups: 0

Topological Properties
Globularity: 0.0724931	Sterimol/B1: 2.12524	Sterimol/B2: 2.523	Sterimol/B3: 5.85415
Sterimol/B4: 6.66549	Sterimol/L: 17.5555

Surface and Volume Properties
Accessible surface: 600.091	Positive charged surface: 432.326	Negative charged surface: 167.764	Volume: 318.375
Hydrophobic surface: 441.594	Hydrophilic surface: 158.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00910555
CHEMDIV-ZINC03362480