MMsINC Database Search


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MMsINC code: MMs00832897

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C18H23N3O2/c1-3-15-13(2)18(14-6-4-5-7-16(14)19-15)20-17(22)12-21-8-10-23-11-9-21/h4-7H,3,8-12H2,1-2H3,(H,19,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.865 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -3.01612	SlogP: 0.95919	Reactive groups: 0

Topological Properties
Globularity: 0.0670289	Sterimol/B1: 2.42944	Sterimol/B2: 3.15461	Sterimol/B3: 4.17952
Sterimol/B4: 9.30042	Sterimol/L: 15.3375

Surface and Volume Properties
Accessible surface: 579.526	Positive charged surface: 426.161	Negative charged surface: 147.949	Volume: 322
Hydrophobic surface: 486.97	Hydrophilic surface: 92.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00832896
CHEMDIV-ZINC00104414