MMsINC Database Search


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MMsINC code: MMs00143227

Type: Neutral
Formula: C₂₂H₂₂FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1N(Cc1ccccc1)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C22H22FN5O2/c1-25(13-15-7-5-4-6-8-15)21-24-19-18(20(29)27(3)22(30)26(19)2)28(21)14-16-9-11-17(23)12-10-16/h4-12H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0841 kcal/mol

Physical Properties
Molecular Weight: 407.449 g/mol	logS: -5.04826	SlogP: 3.8815	Reactive groups: 0

Topological Properties
Globularity: 0.0878259	Sterimol/B1: 2.07628	Sterimol/B2: 2.54775	Sterimol/B3: 5.31776
Sterimol/B4: 10.1819	Sterimol/L: 16.6875

Surface and Volume Properties
Accessible surface: 634.445	Positive charged surface: 427.615	Negative charged surface: 206.83	Volume: 378.625
Hydrophobic surface: 545.438	Hydrophilic surface: 89.007

Pharmacophoric Properties
Hydrogen bond donors: 0	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.