MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01695893

Type: Tautomer
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(C)c1ccccc1COCC(O)CNCc1ccncc1

InChI:

InChI=1/C17H22N2O3/c1-21-17-5-3-2-4-15(17)12-22-13-16(20)11-19-10-14-6-8-18-9-7-14/h2-9,16,19-20H,10-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5558 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -1.62562	SlogP: 2.2903	Reactive groups: 0

Topological Properties
Globularity: 0.0352127	Sterimol/B1: 2.56934	Sterimol/B2: 3.63414	Sterimol/B3: 3.65953
Sterimol/B4: 6.90448	Sterimol/L: 18.7903

Surface and Volume Properties
Accessible surface: 610.956	Positive charged surface: 465.121	Negative charged surface: 145.835	Volume: 306.75
Hydrophobic surface: 524.353	Hydrophilic surface: 86.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01695892
ENAMINE-ZINC06784801