MMsINC Database Search


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MMsINC code: MMs00345334

Type: Ionized
Formula: C₁₈H₂₆N₃O₂+

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C18H25N3O2/c1-4-21(5-2)12-6-11-19-18(22)16-13-17(23-20-16)15-9-7-14(3)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0168 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -3.92907	SlogP: 1.69462	Reactive groups: 0

Topological Properties
Globularity: 0.0349912	Sterimol/B1: 2.45468	Sterimol/B2: 2.87021	Sterimol/B3: 5.05247
Sterimol/B4: 6.44859	Sterimol/L: 20.6455

Surface and Volume Properties
Accessible surface: 645.189	Positive charged surface: 436.648	Negative charged surface: 208.542	Volume: 332
Hydrophobic surface: 506.948	Hydrophilic surface: 138.241

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:

MMs00345333
ASINEX-ZINC04505339