MMsINC Database Search


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MMsINC code: MMs02011221

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)C(=O)c2c3c(n(C)c2C)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.821 kcal/mol

Physical Properties
Molecular Weight: 379.435 g/mol	logS: -4.41924	SlogP: 3.51652	Reactive groups: 0

Topological Properties
Globularity: 0.0805981	Sterimol/B1: 2.16768	Sterimol/B2: 3.13479	Sterimol/B3: 5.04922
Sterimol/B4: 8.3612	Sterimol/L: 17.7679

Surface and Volume Properties
Accessible surface: 627.704	Positive charged surface: 376.391	Negative charged surface: 247.403	Volume: 358.875
Hydrophobic surface: 555.972	Hydrophilic surface: 71.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.