MMsINC Database Search


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MMsINC code: MMs01133213

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCc1ccncc1)-c1cc(ccc1)C

InChI:

InChI=1/C25H22FN3O/c1-17-4-3-5-22(14-17)29-18(2)23(15-24(29)20-6-8-21(26)9-7-20)25(30)28-16-19-10-12-27-13-11-19/h3-15H,16H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.264 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -5.67933	SlogP: 5.49164	Reactive groups: 0

Topological Properties
Globularity: 0.067178	Sterimol/B1: 2.45248	Sterimol/B2: 2.67814	Sterimol/B3: 5.48124
Sterimol/B4: 9.43778	Sterimol/L: 17.5992

Surface and Volume Properties
Accessible surface: 686.296	Positive charged surface: 418.96	Negative charged surface: 267.336	Volume: 391.375
Hydrophobic surface: 621.113	Hydrophilic surface: 65.183

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.