MMsINC Database Search


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MMsINC code: MMs02614598

Type: Neutral
Formula: C₂₃H₁₉FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NC(C)c2ccccc2)c1)-c1ccncc1

InChI:

InChI=1/C23H19FN4/c1-16(17-7-3-2-4-8-17)26-22-15-21(19-9-5-6-10-20(19)24)27-23(28-22)18-11-13-25-14-12-18/h2-16H,1H3,(H,26,27,28)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2011 kcal/mol

Physical Properties
Molecular Weight: 370.431 g/mol	logS: -6.60825	SlogP: 5.6133	Reactive groups: 0

Topological Properties
Globularity: 0.0467223	Sterimol/B1: 2.1219	Sterimol/B2: 5.23329	Sterimol/B3: 6.26567
Sterimol/B4: 8.41006	Sterimol/L: 16.3528

Surface and Volume Properties
Accessible surface: 642.313	Positive charged surface: 380.081	Negative charged surface: 252.253	Volume: 361
Hydrophobic surface: 563.381	Hydrophilic surface: 78.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.