MMsINC Database Search


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MMsINC code: MMs00904327

Type: Neutral
Formula: C₂₃H₂₀FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1C)C

InChI:

InChI=1/C23H20FN3O/c1-15-3-9-21(16(2)11-15)27-14-26-20-12-18(6-10-22(20)27)23(28)25-13-17-4-7-19(24)8-5-17/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)=95.4384 kcal/mol

Physical Properties
Molecular Weight: 373.431 g/mol	logS: -6.36585	SlogP: 4.97784	Reactive groups: 0

Topological Properties
Globularity: 0.0620792	Sterimol/B1: 2.5914	Sterimol/B2: 3.38337	Sterimol/B3: 4.71539
Sterimol/B4: 8.11804	Sterimol/L: 18.0577

Surface and Volume Properties
Accessible surface: 655.568	Positive charged surface: 371.231	Negative charged surface: 284.336	Volume: 359.75
Hydrophobic surface: 583.056	Hydrophilic surface: 72.512

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.