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MMsINC code: MMs01213443

Type: Neutral
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C[NH+](C)C2CCCCC2)c1C)C

InChI:

InChI=1/C17H26N2O3/c1-11-15(12(2)18-16(11)17(21)22-4)14(20)10-19(3)13-8-6-5-7-9-13/h13,18H,5-10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6856 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.48616	SlogP: 1.44824	Reactive groups: 0

Topological Properties
Globularity: 0.0401303	Sterimol/B1: 1.969	Sterimol/B2: 3.16043	Sterimol/B3: 4.03404
Sterimol/B4: 7.23333	Sterimol/L: 18.0595

Surface and Volume Properties
Accessible surface: 583.51	Positive charged surface: 451.618	Negative charged surface: 131.892	Volume: 318.875
Hydrophobic surface: 471.313	Hydrophilic surface: 112.197

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01213444
COMGENEX-ZINC06834311