MMsINC Database Search


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

MMsINC code: MMs01667974

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CCOC(=O)c1cc2N=C(C)C(=O)N(c2cc1)CC)c1cc(ccc1)C

InChI:

InChI=1/C21H22N2O4/c1-4-23-19-9-8-16(13-18(19)22-15(3)20(23)24)21(25)27-11-10-26-17-7-5-6-14(2)12-17/h5-9,12-13H,4,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.788 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.1204	SlogP: 3.68972	Reactive groups: 0

Topological Properties
Globularity: 0.0526558	Sterimol/B1: 2.03527	Sterimol/B2: 2.53995	Sterimol/B3: 6.02378
Sterimol/B4: 8.05497	Sterimol/L: 19.0603

Surface and Volume Properties
Accessible surface: 670.709	Positive charged surface: 429.457	Negative charged surface: 241.252	Volume: 356.5
Hydrophobic surface: 559.936	Hydrophilic surface: 110.773

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:

Ions/Tautomers related molecules: no related molecules available.