MMsINC Database Search


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MMsINC code: MMs00999855

Type: Neutral
Formula: C₂₅H₂₃FN₄

SMILES:

Fc1ccc(N2CCN(CC2)c2nc(nc3c2cccc3)-c2cc(ccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.722 kcal/mol

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

Topological Properties
Globularity: 0.0488479	Sterimol/B1: 3.51309	Sterimol/B2: 3.68289	Sterimol/B3: 4.0636
Sterimol/B4: 9.13264	Sterimol/L: 19.4014

Surface and Volume Properties
Accessible surface: 689.222	Positive charged surface: 406.133	Negative charged surface: 272.736	Volume: 388.25
Hydrophobic surface: 642.627	Hydrophilic surface: 46.595

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.