MMsINC Database Search


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

MMsINC code: MMs01210414

Type: Neutral
Formula: C₂₂H₂₈FN₃O₂

SMILES:

Fc1cc(ccc1)Cn1c(C(=O)N2CCN(CC2)C(=O)C)c(C)c(CC)c1C

InChI:

InChI=1/C22H28FN3O2/c1-5-20-15(2)21(22(28)25-11-9-24(10-12-25)17(4)27)26(16(20)3)14-18-7-6-8-19(23)13-18/h6-8,13H,5,9-12,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7397 kcal/mol

Physical Properties
Molecular Weight: 385.483 g/mol	logS: -3.35038	SlogP: 3.42541	Reactive groups: 0

Topological Properties
Globularity: 0.24107	Sterimol/B1: 2.30952	Sterimol/B2: 3.74807	Sterimol/B3: 5.20531
Sterimol/B4: 11.1191	Sterimol/L: 13.782

Surface and Volume Properties
Accessible surface: 635.998	Positive charged surface: 407.325	Negative charged surface: 228.673	Volume: 382.625
Hydrophobic surface: 548.824	Hydrophilic surface: 87.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.