MMsINC Database Search


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MMsINC code: MMs00322185

Type: Ionized
Formula: C₁₈H₂₆N₃O₂+

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCC[NH+](CC)CC)c1C

InChI:

InChI=1/C18H25N3O2/c1-4-21(5-2)13-9-12-19-18(22)16-14(3)23-20-17(16)15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7855 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -3.61562	SlogP: 1.69462	Reactive groups: 0

Topological Properties
Globularity: 0.0473264	Sterimol/B1: 2.45825	Sterimol/B2: 4.25699	Sterimol/B3: 5.26403
Sterimol/B4: 7.29564	Sterimol/L: 15.6113

Surface and Volume Properties
Accessible surface: 616.205	Positive charged surface: 402.835	Negative charged surface: 213.37	Volume: 334.625
Hydrophobic surface: 499.86	Hydrophilic surface: 116.345

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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Parent related molecule:

MMs00322184
ASINEX-ZINC04265244