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MMsINC code: MMs02453231

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

O=C1N(C2C([NH+](C1)CCC)CCCC2)C(=O)c1ccccc1

InChI:

InChI=1/C18H24N2O2/c1-2-12-19-13-17(21)20(16-11-7-6-10-15(16)19)18(22)14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9577 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -3.31957	SlogP: 1.2751	Reactive groups: 0

Topological Properties
Globularity: 0.110532	Sterimol/B1: 3.01003	Sterimol/B2: 3.34919	Sterimol/B3: 5.05192
Sterimol/B4: 7.33278	Sterimol/L: 15.4538

Surface and Volume Properties
Accessible surface: 544.672	Positive charged surface: 364.837	Negative charged surface: 179.835	Volume: 311.5
Hydrophobic surface: 455.392	Hydrophilic surface: 89.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02453230
NCID-ZINC05340747