MMsINC Database Search


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MMsINC code: MMs01352323

Type: Tautomer
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(NCCc1ccccc1)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-18(20-13-11-16-7-3-1-4-8-16)15-19(23)21-14-12-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8375 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.47634	SlogP: 2.09424	Reactive groups: 0

Topological Properties
Globularity: 0.0372756	Sterimol/B1: 2.11156	Sterimol/B2: 3.61719	Sterimol/B3: 3.62524
Sterimol/B4: 4.85168	Sterimol/L: 21.5077

Surface and Volume Properties
Accessible surface: 632.29	Positive charged surface: 399.734	Negative charged surface: 232.555	Volume: 319.875
Hydrophobic surface: 538.611	Hydrophilic surface: 93.679

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

MMs01352321
ENAMINE-ZINC03289320