MMsINC Database Search


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MMsINC code: MMs01535854

Type: Tautomer
Formula: C₁₃H₁₈N₂O₃

SMILES:

O1CCCOc2c1cc(cc2)/C(=N\O)/CCCN

InChI:

InChI=1/C13H18N2O3/c14-6-1-3-11(15-16)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,16H,1-3,6-8,14H2/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9157 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.73143	SlogP: 1.7651	Reactive groups: 0

Topological Properties
Globularity: 0.0708666	Sterimol/B1: 2.22226	Sterimol/B2: 3.13813	Sterimol/B3: 4.52508
Sterimol/B4: 6.07761	Sterimol/L: 14.3986

Surface and Volume Properties
Accessible surface: 489.145	Positive charged surface: 369.304	Negative charged surface: 119.84	Volume: 242
Hydrophobic surface: 331.359	Hydrophilic surface: 157.786

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

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Parent related molecule:

MMs01535853
ENAMINE-ZINC04218816