MMsINC Database Search


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

MMsINC code: MMs00991648

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)Cn1cccc1C(=O)c1ccccc1C

InChI:

InChI=1/C22H22N2O3/c1-16-6-3-4-7-19(16)22(26)20-8-5-13-24(20)15-21(25)23-14-17-9-11-18(27-2)12-10-17/h3-13H,14-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6769 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.41261	SlogP: 3.88532	Reactive groups: 0

Topological Properties
Globularity: 0.0581727	Sterimol/B1: 2.22027	Sterimol/B2: 3.59834	Sterimol/B3: 6.00641
Sterimol/B4: 6.62496	Sterimol/L: 19.778

Surface and Volume Properties
Accessible surface: 655.537	Positive charged surface: 414.288	Negative charged surface: 241.249	Volume: 361.125
Hydrophobic surface: 567.503	Hydrophilic surface: 88.034

Pharmacophoric Properties
Hydrogen bond donors: 1	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.