MMsINC Database Search


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MMsINC code: MMs01060108

Type: Neutral
Formula: C₂₆H₂₅FN₂O

SMILES:

Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)Nc2ccc(cc2C)C)c(C)c1C

InChI:

InChI=1/C26H25FN2O/c1-16-5-11-24(17(2)13-16)28-26(30)21-8-12-25-23(14-21)18(3)19(4)29(25)15-20-6-9-22(27)10-7-20/h5-14H,15H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.534 kcal/mol

Physical Properties
Molecular Weight: 400.497 g/mol	logS: -6.70991	SlogP: 6.58108	Reactive groups: 0

Topological Properties
Globularity: 0.0384608	Sterimol/B1: 3.25473	Sterimol/B2: 4.40053	Sterimol/B3: 5.87928
Sterimol/B4: 5.99298	Sterimol/L: 19.1866

Surface and Volume Properties
Accessible surface: 696.493	Positive charged surface: 384.745	Negative charged surface: 306.352	Volume: 402
Hydrophobic surface: 650.516	Hydrophilic surface: 45.977

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.