MMsINC Database Search


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MMsINC code: MMs00978013

Type: Ionized
Formula: C₁₇H₂₈N₃O₂+

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCC[NH+]1CCCCCC1

InChI:

InChI=1/C17H27N3O2/c1-12-15(14(3)21)13(2)19-16(12)17(22)18-8-11-20-9-6-4-5-7-10-20/h19H,4-11H2,1-3H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0941 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -1.7427	SlogP: 1.02284	Reactive groups: 0

Topological Properties
Globularity: 0.0417776	Sterimol/B1: 1.969	Sterimol/B2: 3.4097	Sterimol/B3: 3.50069
Sterimol/B4: 7.30818	Sterimol/L: 17.9226

Surface and Volume Properties
Accessible surface: 590.155	Positive charged surface: 438.277	Negative charged surface: 151.878	Volume: 321.75
Hydrophobic surface: 474.019	Hydrophilic surface: 116.136

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

search links for this molecule:

Parent related molecule:

MMs00978012
CHEMDIV-ZINC05005645