MMsINC Database Search


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MMsINC code: MMs02781608

Type: Ionized
Formula: C₂₂H₂₃FN₅O₂+

SMILES:

Fc1ccc(cc1)C(=O)Nc1n(ncc1C(=O)N1CC[NH+](CC1)C)-c1ccccc1

InChI:

InChI=1/C22H22FN5O2/c1-26-11-13-27(14-12-26)22(30)19-15-24-28(18-5-3-2-4-6-18)20(19)25-21(29)16-7-9-17(23)10-8-16/h2-10,15H,11-14H2,1H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.643 kcal/mol

Physical Properties
Molecular Weight: 408.457 g/mol	logS: -4.1775	SlogP: 1.2342	Reactive groups: 0

Topological Properties
Globularity: 0.170515	Sterimol/B1: 2.4127	Sterimol/B2: 5.3381	Sterimol/B3: 6.65468
Sterimol/B4: 8.15755	Sterimol/L: 15.5783

Surface and Volume Properties
Accessible surface: 659.865	Positive charged surface: 426.023	Negative charged surface: 233.841	Volume: 385.375
Hydrophobic surface: 565.531	Hydrophilic surface: 94.334

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02781607
PUBCHEM-ZINC01165430