MMsINC Database Search


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MMsINC code: MMs01154298

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)N1CCCC1

InChI:

InChI=1/C22H22FN3O/c1-15-5-6-16(2)20(13-15)26-21(22(27)25-11-3-4-12-25)14-19(24-26)17-7-9-18(23)10-8-17/h5-10,13-14H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.155 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -5.60878	SlogP: 4.53124	Reactive groups: 0

Topological Properties
Globularity: 0.105621	Sterimol/B1: 2.35821	Sterimol/B2: 4.2365	Sterimol/B3: 5.96223
Sterimol/B4: 8.70262	Sterimol/L: 15.7434

Surface and Volume Properties
Accessible surface: 631.495	Positive charged surface: 383.065	Negative charged surface: 248.43	Volume: 354.75
Hydrophobic surface: 597.906	Hydrophilic surface: 33.589

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.