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MMsINC code: MMs00978017

Type: Ionized
Formula: C₁₈H₃₂N₃O₂+

SMILES:

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

InChI:

InChI=1/C18H31N3O2/c1-6-10-21(11-7-2)12-8-9-19-18(23)17-13(3)16(15(5)22)14(4)20-17/h20H,6-12H2,1-5H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2575 kcal/mol

Physical Properties
Molecular Weight: 322.473 g/mol	logS: -2.04651	SlogP: 1.65894	Reactive groups: 0

Topological Properties
Globularity: 0.051923	Sterimol/B1: 2.2836	Sterimol/B2: 2.43374	Sterimol/B3: 5.22556
Sterimol/B4: 8.25203	Sterimol/L: 19.1618

Surface and Volume Properties
Accessible surface: 665.759	Positive charged surface: 482.805	Negative charged surface: 182.954	Volume: 352.5
Hydrophobic surface: 508.675	Hydrophilic surface: 157.084

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:

MMs00978016
CHEMDIV-ZINC05005647