MMsINC Database Search


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MMsINC code: MMs01193768

Type: Neutral
Formula: C₂₁H₂₃FN₄O

SMILES:

Fc1cc(-n2nc(CCC)c(C(=O)NCc3ccncc3)c2CC)ccc1

InChI:

InChI=1/C21H23FN4O/c1-3-6-18-20(21(27)24-14-15-9-11-23-12-10-15)19(4-2)26(25-18)17-8-5-7-16(22)13-17/h5,7-13H,3-4,6,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.584 kcal/mol

Physical Properties
Molecular Weight: 366.44 g/mol	logS: -4.0352	SlogP: 4.11764	Reactive groups: 0

Topological Properties
Globularity: 0.114359	Sterimol/B1: 2.38409	Sterimol/B2: 3.99453	Sterimol/B3: 4.8806
Sterimol/B4: 9.77624	Sterimol/L: 16.6689

Surface and Volume Properties
Accessible surface: 634.513	Positive charged surface: 408.454	Negative charged surface: 226.059	Volume: 363.125
Hydrophobic surface: 528.7	Hydrophilic surface: 105.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.