MMsINC Database Search


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MMsINC code: MMs01159683

Type: Neutral
Formula: C₂₅H₂₁FN₂O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H21FN2O/c1-18-23(25(29)27-17-19-12-14-21(26)15-13-19)16-24(20-8-4-2-5-9-20)28(18)22-10-6-3-7-11-22/h2-16H,17H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.464 kcal/mol

Physical Properties
Molecular Weight: 384.454 g/mol	logS: -6.46355	SlogP: 5.78822	Reactive groups: 0

Topological Properties
Globularity: 0.0548187	Sterimol/B1: 1.969	Sterimol/B2: 3.41921	Sterimol/B3: 3.92115
Sterimol/B4: 9.84014	Sterimol/L: 18.1557

Surface and Volume Properties
Accessible surface: 664.928	Positive charged surface: 361.967	Negative charged surface: 302.961	Volume: 381.5
Hydrophobic surface: 618.278	Hydrophilic surface: 46.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.