MMsINC Database Search


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

MMsINC code: MMs00540916

Type: Tautomer
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21FN2O3/c1-23(2)11-12-24-18(15-9-6-10-16(22)13-15)17(20(26)21(24)27)19(25)14-7-4-3-5-8-14/h3-10,13,17-18H,11-12H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2149 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -3.95381	SlogP: 2.4343	Reactive groups: 0

Topological Properties
Globularity: 0.0904074	Sterimol/B1: 3.61594	Sterimol/B2: 3.84001	Sterimol/B3: 5.11349
Sterimol/B4: 5.72546	Sterimol/L: 16.9059

Surface and Volume Properties
Accessible surface: 600.814	Positive charged surface: 354.442	Negative charged surface: 246.372	Volume: 347.5
Hydrophobic surface: 500.921	Hydrophilic surface: 99.893

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:

Parent related molecule:

MMs00540915
CHEMBLOCK-ZINC03899694