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MMsINC code: MMs00937831

Type: Ionized
Formula: C₂₂H₂₄FN₄O+

SMILES:

Fc1ccc(NC(=O)c2c3c(cccc3)c(nc2)N2CC[NH+](CC2)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.9 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -4.85781	SlogP: 2.351	Reactive groups: 0

Topological Properties
Globularity: 0.0504349	Sterimol/B1: 2.59332	Sterimol/B2: 2.97323	Sterimol/B3: 4.71246
Sterimol/B4: 7.07754	Sterimol/L: 20.8207

Surface and Volume Properties
Accessible surface: 665.441	Positive charged surface: 432.698	Negative charged surface: 222.444	Volume: 373.375
Hydrophobic surface: 562.064	Hydrophilic surface: 103.377

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:

MMs00937830
CHEMDIV-ZINC04564874