MMsINC Database Search


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MMsINC code: MMs02288125

Type: Tautomer
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)\C=N/NC(=O)c1cc(CN(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)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.401 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.09803	SlogP: 2.4927	Reactive groups: 0

Topological Properties
Globularity: 0.0432946	Sterimol/B1: 3.5613	Sterimol/B2: 3.91104	Sterimol/B3: 4.1492
Sterimol/B4: 5.9416	Sterimol/L: 17.5931

Surface and Volume Properties
Accessible surface: 602.5	Positive charged surface: 439.577	Negative charged surface: 162.923	Volume: 321.875
Hydrophobic surface: 461.719	Hydrophilic surface: 140.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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