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MMsINC code: MMs00978011

Type: Ionized
Formula: C₁₈H₃₀N₃O₂+

SMILES:

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

InChI:

InChI=1/C18H29N3O2/c1-13-16(15(3)22)14(2)20-17(13)18(23)19-9-8-12-21-10-6-4-5-7-11-21/h20H,4-12H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7392 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -1.94447	SlogP: 1.41294	Reactive groups: 0

Topological Properties
Globularity: 0.0875118	Sterimol/B1: 2.52909	Sterimol/B2: 2.63598	Sterimol/B3: 5.80669
Sterimol/B4: 5.84345	Sterimol/L: 17.9157

Surface and Volume Properties
Accessible surface: 621.016	Positive charged surface: 470.925	Negative charged surface: 150.091	Volume: 340.5
Hydrophobic surface: 502.831	Hydrophilic surface: 118.185

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:

MMs00978010
CHEMDIV-ZINC05005642