MMsINC Database Search


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MMsINC code: MMs01190777

Type: Neutral
Formula: C₂₅H₂₃FN₄O

SMILES:

Fc1ccccc1N1CCN(CC1)c1nc(nc2c1cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C25H23FN4O/c1-31-19-12-10-18(11-13-19)24-27-22-8-4-2-6-20(22)25(28-24)30-16-14-29(15-17-30)23-9-5-3-7-21(23)26/h2-13H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.251 kcal/mol

Physical Properties
Molecular Weight: 414.484 g/mol	logS: -7.2747	SlogP: 4.7711	Reactive groups: 0

Topological Properties
Globularity: 0.032508	Sterimol/B1: 2.13061	Sterimol/B2: 3.56596	Sterimol/B3: 3.59075
Sterimol/B4: 12.3193	Sterimol/L: 18.1264

Surface and Volume Properties
Accessible surface: 695.496	Positive charged surface: 444.486	Negative charged surface: 241.876	Volume: 400.375
Hydrophobic surface: 641.466	Hydrophilic surface: 54.03

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: 0

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Ions/Tautomers related molecules: no related molecules available.