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MMsINC code: MMs01710121

Type: Ionized
Formula: C₂₃H₂₆FN₄O₂+

SMILES:

Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(=O)N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C23H25FN4O2/c1-3-26-11-13-27(14-12-26)23(29)21-16-28(19-9-7-18(24)8-10-19)25-22(21)17-5-4-6-20(15-17)30-2/h4-10,15-16H,3,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.4 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -4.66902	SlogP: 2.0476	Reactive groups: 0

Topological Properties
Globularity: 0.0764653	Sterimol/B1: 3.029	Sterimol/B2: 5.02659	Sterimol/B3: 6.58174
Sterimol/B4: 8.78847	Sterimol/L: 17.0557

Surface and Volume Properties
Accessible surface: 706.662	Positive charged surface: 464.127	Negative charged surface: 242.536	Volume: 400.875
Hydrophobic surface: 601.089	Hydrophilic surface: 105.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01710120
ENAMINE-ZINC06881709