MMsINC Database Search


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MMsINC code: MMs01154270

Type: Neutral
Formula: C₂₅H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)NCc1c2c(ccnc2)c(cc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C25H21FN2O2/c1-2-30-21-10-5-17(6-11-21)22-12-7-19(24-16-27-14-13-23(22)24)15-28-25(29)18-3-8-20(26)9-4-18/h3-14,16H,2,15H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.139 kcal/mol

Physical Properties
Molecular Weight: 400.453 g/mol	logS: -7.0176	SlogP: 5.636	Reactive groups: 0

Topological Properties
Globularity: 0.0645972	Sterimol/B1: 3.38827	Sterimol/B2: 3.66252	Sterimol/B3: 5.83915
Sterimol/B4: 5.96791	Sterimol/L: 21.2124

Surface and Volume Properties
Accessible surface: 691.453	Positive charged surface: 406.716	Negative charged surface: 272.438	Volume: 382.25
Hydrophobic surface: 602.061	Hydrophilic surface: 89.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.