MMsINC Database Search


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MMsINC code: MMs01060116

Type: Neutral
Formula: C₂₆H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCc2cc(OC)ccc2)c(C)c1C

InChI:

InChI=1/C26H25FN2O2/c1-17-18(2)29(16-19-7-10-22(27)11-8-19)25-12-9-21(14-24(17)25)26(30)28-15-20-5-4-6-23(13-20)31-3/h4-14H,15-16H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6499 kcal/mol

Physical Properties
Molecular Weight: 416.496 g/mol	logS: -6.06994	SlogP: 5.91694	Reactive groups: 0

Topological Properties
Globularity: 0.0633963	Sterimol/B1: 2.21722	Sterimol/B2: 3.82671	Sterimol/B3: 4.769
Sterimol/B4: 9.75451	Sterimol/L: 19.2255

Surface and Volume Properties
Accessible surface: 726.096	Positive charged surface: 433.792	Negative charged surface: 286.499	Volume: 408.5
Hydrophobic surface: 653.642	Hydrophilic surface: 72.454

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.