MMsINC Database Search


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MMsINC code: MMs00904391

Type: Neutral
Formula: C₂₃H₂₀FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2ncn(c2cc1)-c1cc(cc(c1)C)C

InChI:

InChI=1/C23H20FN3O/c1-15-9-16(2)11-20(10-15)27-14-26-21-12-18(5-8-22(21)27)23(28)25-13-17-3-6-19(24)7-4-17/h3-12,14H,13H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4476 kcal/mol

Physical Properties
Molecular Weight: 373.431 g/mol	logS: -6.6793	SlogP: 4.97784	Reactive groups: 0

Topological Properties
Globularity: 0.059263	Sterimol/B1: 2.31477	Sterimol/B2: 2.4266	Sterimol/B3: 5.80137
Sterimol/B4: 8.46003	Sterimol/L: 18.377

Surface and Volume Properties
Accessible surface: 672.297	Positive charged surface: 378.616	Negative charged surface: 293.681	Volume: 363.25
Hydrophobic surface: 596.24	Hydrophilic surface: 76.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.