MMsINC Database Search


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MMsINC code: MMs01164929

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NC(C(C)C)C)-c2ccccc2)cc1

InChI:

InChI=1/C21H22FN3O/c1-14(2)15(3)23-21(26)20-13-19(16-7-5-4-6-8-16)24-25(20)18-11-9-17(22)10-12-18/h4-15H,1-3H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9692 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -5.58596	SlogP: 4.4527	Reactive groups: 0

Topological Properties
Globularity: 0.072567	Sterimol/B1: 3.66044	Sterimol/B2: 3.94422	Sterimol/B3: 4.19339
Sterimol/B4: 10.0145	Sterimol/L: 15.9529

Surface and Volume Properties
Accessible surface: 629.092	Positive charged surface: 346.69	Negative charged surface: 282.402	Volume: 347.5
Hydrophobic surface: 529.245	Hydrophilic surface: 99.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.