MMsINC Database Search


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MMsINC code: MMs00403481

Type: Ionized
Formula: C₂₂H₂₆FN₆O+

SMILES:

Fc1ccccc1C(=O)NC1CC[NH+](CC1)Cc1nnnn1CCc1ccccc1

InChI:

InChI=1/C22H25FN6O/c23-20-9-5-4-8-19(20)22(30)24-18-11-13-28(14-12-18)16-21-25-26-27-29(21)15-10-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,24,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8049 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -3.52555	SlogP: 1.56497	Reactive groups: 0

Topological Properties
Globularity: 0.069792	Sterimol/B1: 2.51423	Sterimol/B2: 3.69579	Sterimol/B3: 4.3638
Sterimol/B4: 9.1797	Sterimol/L: 19.4968

Surface and Volume Properties
Accessible surface: 703.887	Positive charged surface: 408.42	Negative charged surface: 262.504	Volume: 397.75
Hydrophobic surface: 606.446	Hydrophilic surface: 97.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00403480
ASINEX-ZINC04910345