MMsINC Database Search


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MMsINC code: MMs01206800

Type: Ionized
Formula: C₁₇H₂₂FN₄O+

SMILES:

Fc1ccc(-n2ncc(C(=O)N3CC[NH+](CC3)CC)c2C)cc1

InChI:

InChI=1/C17H21FN4O/c1-3-20-8-10-21(11-9-20)17(23)16-12-19-22(13(16)2)15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.169 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -2.53685	SlogP: 0.68042	Reactive groups: 0

Topological Properties
Globularity: 0.0656986	Sterimol/B1: 2.73836	Sterimol/B2: 3.71199	Sterimol/B3: 4.4722
Sterimol/B4: 4.62224	Sterimol/L: 18.4625

Surface and Volume Properties
Accessible surface: 574.005	Positive charged surface: 384.783	Negative charged surface: 189.222	Volume: 313.25
Hydrophobic surface: 478.6	Hydrophilic surface: 95.405

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:

MMs01206799
COMGENEX-ZINC06774714