MMsINC Database Search


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MMsINC code: MMs01166624

Type: Ionized
Formula: C₂₂H₂₄FN₄O+

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CC[NH+](CC1)CC)-c1ccccc1

InChI:

InChI=1/C22H23FN4O/c1-2-25-12-14-26(15-13-25)22(28)21-16-20(18-10-6-7-11-19(18)23)24-27(21)17-8-4-3-5-9-17/h3-11,16H,2,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0429 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -4.77156	SlogP: 2.039	Reactive groups: 0

Topological Properties
Globularity: 0.112298	Sterimol/B1: 2.24943	Sterimol/B2: 3.6572	Sterimol/B3: 6.66162
Sterimol/B4: 9.58113	Sterimol/L: 16.7102

Surface and Volume Properties
Accessible surface: 652.251	Positive charged surface: 411.539	Negative charged surface: 240.713	Volume: 375
Hydrophobic surface: 562.843	Hydrophilic surface: 89.408

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

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Parent related molecule:

MMs01166623
COMGENEX-ZINC04902856