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MMsINC code: MMs01156813

Type: Ionized
Formula: C₂₂H₂₃F₂N₄O+

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCC[NH+]1CCCC1)-c1ccc(F)cc1

InChI:

InChI=1/C22H22F2N4O/c23-17-5-3-16(4-6-17)20-15-21(22(29)25-11-14-27-12-1-2-13-27)28(26-20)19-9-7-18(24)8-10-19/h3-10,15H,1-2,11-14H2,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8224 kcal/mol

Physical Properties
Molecular Weight: 397.449 g/mol	logS: -5.24886	SlogP: 2.226	Reactive groups: 0

Topological Properties
Globularity: 0.0495273	Sterimol/B1: 2.97553	Sterimol/B2: 4.21253	Sterimol/B3: 5.01786
Sterimol/B4: 9.4614	Sterimol/L: 18.163

Surface and Volume Properties
Accessible surface: 681.917	Positive charged surface: 417.268	Negative charged surface: 264.649	Volume: 375.5
Hydrophobic surface: 603.758	Hydrophilic surface: 78.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01156812
COMGENEX-ZINC04751766