MMsINC Database Search


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MMsINC code: MMs01150723

Type: Neutral
Formula: C₂₅H₂₁FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)NCc1c2c(ccnc2)c(cc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C25H21FN2O2/c1-2-30-21-9-6-17(7-10-21)22-11-8-19(24-16-27-13-12-23(22)24)15-28-25(29)18-4-3-5-20(26)14-18/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)=104.567 kcal/mol

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

Topological Properties
Globularity: 0.0647731	Sterimol/B1: 3.39375	Sterimol/B2: 3.81727	Sterimol/B3: 5.82453
Sterimol/B4: 5.96482	Sterimol/L: 21.2128

Surface and Volume Properties
Accessible surface: 691.942	Positive charged surface: 407.226	Negative charged surface: 271.203	Volume: 384.375
Hydrophobic surface: 600.085	Hydrophilic surface: 91.857

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.