MMsINC Database Search


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MMsINC code: MMs01790710

Type: Neutral
Formula: C₂₅H₁₈FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1

InChI:

InChI=1/C25H18FN3O/c26-18-12-10-16(11-13-18)15-27-25(30)22-14-20-19-8-4-5-9-21(19)28-24(20)23(29-22)17-6-2-1-3-7-17/h1-14,28H,15H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8816 kcal/mol

Physical Properties
Molecular Weight: 395.437 g/mol	logS: -7.02043	SlogP: 5.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0380525	Sterimol/B1: 2.55891	Sterimol/B2: 3.51752	Sterimol/B3: 3.7392
Sterimol/B4: 10.1234	Sterimol/L: 18.7886

Surface and Volume Properties
Accessible surface: 674.588	Positive charged surface: 339.382	Negative charged surface: 319.093	Volume: 371.75
Hydrophobic surface: 603.125	Hydrophilic surface: 71.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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.