MMsINC Database Search


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MMsINC code: MMs02610870

Type: Neutral
Formula: C₂₄H₁₉FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(N2CCc3c(C2)cccc3)c1)-c1cccnc1

InChI:

InChI=1/C24H19FN4/c25-21-9-7-18(8-10-21)22-14-23(28-24(27-22)19-6-3-12-26-15-19)29-13-11-17-4-1-2-5-20(17)16-29/h1-10,12,14-15H,11,13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.267 kcal/mol

Physical Properties
Molecular Weight: 382.442 g/mol	logS: -6.59586	SlogP: 5.17377	Reactive groups: 0

Topological Properties
Globularity: 0.0305964	Sterimol/B1: 2.88192	Sterimol/B2: 3.80662	Sterimol/B3: 6.70894
Sterimol/B4: 7.97496	Sterimol/L: 16.4296

Surface and Volume Properties
Accessible surface: 646.054	Positive charged surface: 377.355	Negative charged surface: 258.72	Volume: 366.625
Hydrophobic surface: 591.775	Hydrophilic surface: 54.279

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.