MMsINC Database Search


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

MMsINC code: MMs00153015

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CCCN(C)C)C1=O)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-23(2)14-9-15-24-19(16-10-5-3-6-11-16)18(21(26)22(24)27)20(25)17-12-7-4-8-13-17/h3-8,10-13,18-19H,9,14-15H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8075 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -3.8606	SlogP: 2.6853	Reactive groups: 0

Topological Properties
Globularity: 0.108632	Sterimol/B1: 2.4083	Sterimol/B2: 4.31782	Sterimol/B3: 4.60519
Sterimol/B4: 9.74603	Sterimol/L: 17.3739

Surface and Volume Properties
Accessible surface: 642.352	Positive charged surface: 408.068	Negative charged surface: 234.285	Volume: 366.375
Hydrophobic surface: 545.785	Hydrophilic surface: 96.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules