MMsINC Database Search


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MMsINC code: MMs01172662

Type: Ionized
Formula: C₂₀H₂₃FN₃O+

SMILES:

Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C([NH2+]CCCC)C)cc1

InChI:

InChI=1/C20H22FN3O/c1-3-4-13-22-14(2)19-23-18-8-6-5-7-17(18)20(25)24(19)16-11-9-15(21)10-12-16/h5-12,14,22H,3-4,13H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.718 kcal/mol

Physical Properties
Molecular Weight: 340.422 g/mol	logS: -5.31826	SlogP: 3.2681	Reactive groups: 0

Topological Properties
Globularity: 0.140415	Sterimol/B1: 2.781	Sterimol/B2: 5.36921	Sterimol/B3: 5.65566
Sterimol/B4: 7.91209	Sterimol/L: 15.161

Surface and Volume Properties
Accessible surface: 614.209	Positive charged surface: 385.064	Negative charged surface: 229.145	Volume: 340.75
Hydrophobic surface: 523.985	Hydrophilic surface: 90.224

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

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:

MMs01172661
COMGENEX-ZINC05073272