MMsINC Database Search


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MMsINC code: MMs01140451

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NC(CC)C)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H22FN3O2/c1-4-14(2)23-21(26)20-13-19(15-5-11-18(27-3)12-6-15)24-25(20)17-9-7-16(22)8-10-17/h5-14H,4H2,1-3H3,(H,23,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8411 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -5.43457	SlogP: 4.2153	Reactive groups: 0

Topological Properties
Globularity: 0.0581445	Sterimol/B1: 2.16142	Sterimol/B2: 2.51335	Sterimol/B3: 5.43099
Sterimol/B4: 10.9139	Sterimol/L: 16.7204

Surface and Volume Properties
Accessible surface: 654.705	Positive charged surface: 400.523	Negative charged surface: 254.181	Volume: 354.75
Hydrophobic surface: 558.765	Hydrophilic surface: 95.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.