MMsINC Database Search


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MMsINC code: MMs01012703

Type: Neutral
Formula: C₂₂H₂₁FN₄O₂

SMILES:

Fc1cc2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C22H21FN4O2/c1-2-20-25-26(14-21(28)24-11-10-15-6-4-3-5-7-15)22(29)19-13-16-12-17(23)8-9-18(16)27(19)20/h3-9,12-13H,2,10-11,14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4892 kcal/mol

Physical Properties
Molecular Weight: 392.434 g/mol	logS: -5.01074	SlogP: 3.16667	Reactive groups: 0

Topological Properties
Globularity: 0.0643549	Sterimol/B1: 2.39054	Sterimol/B2: 4.07801	Sterimol/B3: 4.3374
Sterimol/B4: 8.48754	Sterimol/L: 20.0869

Surface and Volume Properties
Accessible surface: 671.586	Positive charged surface: 387.042	Negative charged surface: 279.53	Volume: 367.875
Hydrophobic surface: 549.211	Hydrophilic surface: 122.375

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.