MMsINC Database Search


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MMsINC code: MMs00919696

Type: Ionized
Formula: C₂₁H₂₁FN₃O₂+

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H20FN3O2/c22-18-8-6-17(7-9-18)20-14-19(23-27-20)21(26)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8233 kcal/mol

Physical Properties
Molecular Weight: 366.416 g/mol	logS: -4.70469	SlogP: 2.288	Reactive groups: 0

Topological Properties
Globularity: 0.0311724	Sterimol/B1: 3.1531	Sterimol/B2: 3.84599	Sterimol/B3: 4.01058
Sterimol/B4: 4.05897	Sterimol/L: 21.6416

Surface and Volume Properties
Accessible surface: 645.376	Positive charged surface: 389.973	Negative charged surface: 255.403	Volume: 351.75
Hydrophobic surface: 566.409	Hydrophilic surface: 78.967

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

Parent related molecule:

MMs00919695
CHEMDIV-ZINC03907627