MMsINC Database Search


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MMsINC code: MMs03095963

Type: Neutral
Formula: C₂₃H₂₀FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)CC(c1ccccc1)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C23H20FN3O/c24-19-11-9-17(10-12-19)15-26-23(28)14-20(18-6-2-1-3-7-18)21-16-25-22-8-4-5-13-27(21)22/h1-13,16,20H,14-15H2,(H,26,28)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2507 kcal/mol

Physical Properties
Molecular Weight: 373.431 g/mol	logS: -4.5635	SlogP: 4.6245	Reactive groups: 0

Topological Properties
Globularity: 0.0962343	Sterimol/B1: 2.55924	Sterimol/B2: 3.93358	Sterimol/B3: 3.98391
Sterimol/B4: 8.45117	Sterimol/L: 18.6307

Surface and Volume Properties
Accessible surface: 650.319	Positive charged surface: 367.495	Negative charged surface: 282.824	Volume: 362.5
Hydrophobic surface: 590.103	Hydrophilic surface: 60.216

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.