MMsINC Database Search


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MMsINC code: MMs03153774

Type: Neutral
Formula: C₂₃H₂₀FN₃

SMILES:

Fc1ccc(cc1)CNc1ncc(n1C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H20FN3/c1-27-22(16-26-23(27)25-15-17-7-13-21(24)14-8-17)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-14,16H,15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0592 kcal/mol

Physical Properties
Molecular Weight: 357.432 g/mol	logS: -7.16575	SlogP: 6.1309	Reactive groups: 0

Topological Properties
Globularity: 0.0213322	Sterimol/B1: 2.95734	Sterimol/B2: 3.53494	Sterimol/B3: 3.90065
Sterimol/B4: 5.92345	Sterimol/L: 21.7037

Surface and Volume Properties
Accessible surface: 640.064	Positive charged surface: 367.285	Negative charged surface: 262.566	Volume: 355.625
Hydrophobic surface: 600.506	Hydrophilic surface: 39.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.