MMsINC Database Search


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MMsINC code: MMs01142318

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

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

InChI:

InChI=1/C21H22FN3O2/c1-14(2)13-23-21(26)20-12-19(15-4-10-18(27-3)11-5-15)24-25(20)17-8-6-16(22)7-9-17/h4-12,14H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2347 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -5.30913	SlogP: 4.0728	Reactive groups: 0

Topological Properties
Globularity: 0.0328179	Sterimol/B1: 2.40638	Sterimol/B2: 2.57061	Sterimol/B3: 4.03606
Sterimol/B4: 11.5971	Sterimol/L: 17.0911

Surface and Volume Properties
Accessible surface: 663.644	Positive charged surface: 409.701	Negative charged surface: 253.943	Volume: 358.375
Hydrophobic surface: 562.99	Hydrophilic surface: 100.654

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.