MMsINC Database Search


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MMsINC code: MMs00312878

Type: Neutral
Formula: C₂₃H₂₁FN₄O

SMILES:

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

InChI:

InChI=1/C23H21FN4O/c1-15(2)14-29-19-8-5-16(6-9-19)22-20-12-18(24)7-10-21(20)26-23(28-27-22)17-4-3-11-25-13-17/h3-13,15H,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.177 kcal/mol

Physical Properties
Molecular Weight: 388.446 g/mol	logS: -5.69595	SlogP: 4.6894	Reactive groups: 0

Topological Properties
Globularity: 0.0587125	Sterimol/B1: 2.9218	Sterimol/B2: 4.85062	Sterimol/B3: 5.52509
Sterimol/B4: 6.55346	Sterimol/L: 19.1451

Surface and Volume Properties
Accessible surface: 674.907	Positive charged surface: 432.076	Negative charged surface: 242.831	Volume: 372.375
Hydrophobic surface: 569.297	Hydrophilic surface: 105.61

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.