MMsINC Database Search


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

MMsINC code: MMs01673178

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1ccccc1CCNC(=O)CNC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O3/c1-27-20-9-5-4-7-17(20)12-13-23-21(25)15-24-22(26)19-11-10-16-6-2-3-8-18(16)14-19/h2-11,14H,12-13,15H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1182 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.46121	SlogP: 2.93707	Reactive groups: 0

Topological Properties
Globularity: 0.0446959	Sterimol/B1: 2.4356	Sterimol/B2: 2.69483	Sterimol/B3: 5.66429
Sterimol/B4: 7.02173	Sterimol/L: 21.5711

Surface and Volume Properties
Accessible surface: 676.309	Positive charged surface: 425.596	Negative charged surface: 240.969	Volume: 358
Hydrophobic surface: 572.223	Hydrophilic surface: 104.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.