MMsINC Database Search


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

MMsINC code: MMs01668580

Type: Tautomer
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C(C(=O)c1ccccc1)c1ccc(cc1)C(=O)N1CCN(CC1)CCC

InChI:

InChI=1/C22H24N2O3/c1-2-12-23-13-15-24(16-14-23)22(27)19-10-8-18(9-11-19)21(26)20(25)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.746 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.40489	SlogP: 2.92	Reactive groups: 1

Topological Properties
Globularity: 0.057625	Sterimol/B1: 3.04741	Sterimol/B2: 3.68528	Sterimol/B3: 4.10419
Sterimol/B4: 7.99062	Sterimol/L: 17.8834

Surface and Volume Properties
Accessible surface: 651.19	Positive charged surface: 410.749	Negative charged surface: 240.441	Volume: 360.125
Hydrophobic surface: 533.196	Hydrophilic surface: 117.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01668579
ENAMINE-ZINC06538719