MMsINC Database Search


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MMsINC code: MMs00999857

Type: Neutral
Formula: C₂₅H₂₃FN₄

SMILES:

Fc1ccccc1N1CCN(CC1)c1nc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C25H23FN4/c1-18-7-6-8-19(17-18)24-27-22-11-4-2-9-20(22)25(28-24)30-15-13-29(14-16-30)23-12-5-3-10-21(23)26/h2-12,17H,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.05 kcal/mol

Physical Properties
Molecular Weight: 398.485 g/mol	logS: -7.69824	SlogP: 5.07092	Reactive groups: 0

Topological Properties
Globularity: 0.0308346	Sterimol/B1: 3.57503	Sterimol/B2: 3.58158	Sterimol/B3: 4.08269
Sterimol/B4: 9.11817	Sterimol/L: 19.1247

Surface and Volume Properties
Accessible surface: 695.429	Positive charged surface: 415.024	Negative charged surface: 270.051	Volume: 392.125
Hydrophobic surface: 650.226	Hydrophilic surface: 45.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.