MMsINC Database Search


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MMsINC code: MMs01383718

Type: Neutral
Formula: C₂₁H₁₇FN₄

SMILES:

Fc1ccccc1CN(C)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H17FN4/c1-26(14-16-7-2-4-10-18(16)22)21-17-9-3-5-11-19(17)24-20(25-21)15-8-6-12-23-13-15/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.817 kcal/mol

Physical Properties
Molecular Weight: 344.393 g/mol	logS: -5.86349	SlogP: 4.7337	Reactive groups: 0

Topological Properties
Globularity: 0.0482209	Sterimol/B1: 2.26915	Sterimol/B2: 4.8361	Sterimol/B3: 4.97166
Sterimol/B4: 7.54441	Sterimol/L: 16.611

Surface and Volume Properties
Accessible surface: 591.588	Positive charged surface: 371.524	Negative charged surface: 211.13	Volume: 333.125
Hydrophobic surface: 547.265	Hydrophilic surface: 44.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.