MMsINC Database Search


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MMsINC code: MMs01940408

Type: Tautomer
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\NCCO)c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O3/c1-13-6-8-14(9-7-13)21-18(23)16-5-3-2-4-15(16)17(19(21)24)12-20-10-11-22/h2-9,12,20,22H,10-11H2,1H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.112 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.07907	SlogP: 2.10482	Reactive groups: 0

Topological Properties
Globularity: 0.0538556	Sterimol/B1: 3.51273	Sterimol/B2: 3.63731	Sterimol/B3: 3.80439
Sterimol/B4: 7.26964	Sterimol/L: 16.6699

Surface and Volume Properties
Accessible surface: 570.654	Positive charged surface: 352.776	Negative charged surface: 217.878	Volume: 309.5
Hydrophobic surface: 452.306	Hydrophilic surface: 118.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01940407
IBS-ZINC05342973