MMsINC Database Search


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MMsINC code: MMs02961576

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)-c1n(CCC(=O)NCc2ncccc2)c(C)c(c1)C(=O)C

InChI:

InChI=1/C22H22FN3O2/c1-15-20(16(2)27)13-21(17-6-8-18(23)9-7-17)26(15)12-10-22(28)25-14-19-5-3-4-11-24-19/h3-9,11,13H,10,12,14H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9167 kcal/mol

Physical Properties
Molecular Weight: 379.435 g/mol	logS: -3.7551	SlogP: 4.43952	Reactive groups: 0

Topological Properties
Globularity: 0.0672577	Sterimol/B1: 2.36935	Sterimol/B2: 3.03605	Sterimol/B3: 4.98177
Sterimol/B4: 10.4268	Sterimol/L: 18.0062

Surface and Volume Properties
Accessible surface: 661.012	Positive charged surface: 385.994	Negative charged surface: 275.017	Volume: 364.125
Hydrophobic surface: 558.194	Hydrophilic surface: 102.818

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.