MMsINC Database Search


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MMsINC code: MMs01193985

Type: Neutral
Formula: C₂₅H₂₃FN₄O

SMILES:

Fc1ccc(cc1)Cn1ccnc1CN(C(=O)c1ccc(cc1)C)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.353 kcal/mol

Physical Properties
Molecular Weight: 414.484 g/mol	logS: -4.56953	SlogP: 5.41572	Reactive groups: 0

Topological Properties
Globularity: 0.244695	Sterimol/B1: 2.66337	Sterimol/B2: 3.47378	Sterimol/B3: 6.41067
Sterimol/B4: 9.54792	Sterimol/L: 15.0558

Surface and Volume Properties
Accessible surface: 665.59	Positive charged surface: 412.138	Negative charged surface: 253.451	Volume: 402.625
Hydrophobic surface: 588.093	Hydrophilic surface: 77.497

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: 1

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Ions/Tautomers related molecules: no related molecules available.