MMsINC Database Search


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

MMsINC code: MMs01860580

Type: Neutral
Formula: C₂₁H₂₁FN₃O₂+

SMILES:

Fc1ccc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H20FN3O2/c1-27-18-10-4-15(5-11-18)19-13-24(21-3-2-12-25(19)21)14-20(26)23-17-8-6-16(22)7-9-17/h4-11,13H,2-3,12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.625 kcal/mol

Physical Properties
Molecular Weight: 366.416 g/mol	logS: -4.70716	SlogP: 3.70797	Reactive groups: 0

Topological Properties
Globularity: 0.0709788	Sterimol/B1: 3.18947	Sterimol/B2: 3.20459	Sterimol/B3: 4.93366
Sterimol/B4: 7.38461	Sterimol/L: 19.668

Surface and Volume Properties
Accessible surface: 641.311	Positive charged surface: 437.918	Negative charged surface: 203.393	Volume: 349.375
Hydrophobic surface: 560.198	Hydrophilic surface: 81.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.