MMsINC Database Search


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MMsINC code: MMs02288126

Type: Ionized
Formula: C₁₈H₂₂N₃O₃+

SMILES:

O(C)c1ccc(cc1)\C=N\NC(=O)c1cc(C[NH+](C)C)c(O)cc1

InChI:

InChI=1/C18H21N3O3/c1-21(2)12-15-10-14(6-9-17(15)22)18(23)20-19-11-13-4-7-16(24-3)8-5-13/h4-11,22H,12H2,1-3H3,(H,20,23)/p+1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1024 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.07364	SlogP: 1.0756	Reactive groups: 0

Topological Properties
Globularity: 0.0257039	Sterimol/B1: 2.55207	Sterimol/B2: 2.97231	Sterimol/B3: 3.83728
Sterimol/B4: 6.00875	Sterimol/L: 21.4582

Surface and Volume Properties
Accessible surface: 628.039	Positive charged surface: 467.562	Negative charged surface: 160.477	Volume: 330.5
Hydrophobic surface: 461.167	Hydrophilic surface: 166.872

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02288124
NCID-ZINC01647716