MMsINC Database Search


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

MMsINC code: MMs00175753

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cn1cc(c2c1cccc2)C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.084 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.18002	SlogP: 4.1563	Reactive groups: 0

Topological Properties
Globularity: 0.126583	Sterimol/B1: 3.15223	Sterimol/B2: 3.26226	Sterimol/B3: 5.74503
Sterimol/B4: 8.27783	Sterimol/L: 16.4994

Surface and Volume Properties
Accessible surface: 659.534	Positive charged surface: 460.068	Negative charged surface: 193.217	Volume: 355.375
Hydrophobic surface: 554.495	Hydrophilic surface: 105.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.