MMsINC Database Search


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

MMsINC code: MMs01189270

Type: Neutral
Formula: C₂₃H₂₅FN₂O

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H25FN2O/c1-15(2)14-25-23(27)21-13-22(18-7-9-19(24)10-8-18)26(17(21)4)20-11-5-16(3)6-12-20/h5-13,15H,14H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0275 kcal/mol

Physical Properties
Molecular Weight: 364.464 g/mol	logS: -5.90032	SlogP: 5.28604	Reactive groups: 0

Topological Properties
Globularity: 0.0407592	Sterimol/B1: 3.04726	Sterimol/B2: 3.41151	Sterimol/B3: 3.49439
Sterimol/B4: 8.81843	Sterimol/L: 18.2078

Surface and Volume Properties
Accessible surface: 652.626	Positive charged surface: 391.203	Negative charged surface: 261.423	Volume: 371.625
Hydrophobic surface: 569.104	Hydrophilic surface: 83.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.