MMsINC Database Search


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MMsINC code: MMs00306956

Type: Neutral
Formula: C₂₃H₂₁FN₄O

SMILES:

Fc1cc2c(N=C(NN=C2c2ccc(OCCCC)cc2)c2cccnc2)cc1

InChI:

InChI=1/C23H21FN4O/c1-2-3-13-29-19-9-6-16(7-10-19)22-20-14-18(24)8-11-21(20)26-23(28-27-22)17-5-4-12-25-15-17/h4-12,14-15H,2-3,13H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.452 kcal/mol

Physical Properties
Molecular Weight: 388.446 g/mol	logS: -6.0094	SlogP: 4.8335	Reactive groups: 0

Topological Properties
Globularity: 0.0544885	Sterimol/B1: 3.11872	Sterimol/B2: 4.47292	Sterimol/B3: 4.73425
Sterimol/B4: 7.48023	Sterimol/L: 20.2562

Surface and Volume Properties
Accessible surface: 685.473	Positive charged surface: 446.489	Negative charged surface: 238.983	Volume: 373.25
Hydrophobic surface: 595.133	Hydrophilic surface: 90.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.