MMsINC Database Search


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MMsINC code: MMs00894187

Type: Neutral
Formula: C₂₅H₂₁FN₂O₂

SMILES:

Fc1cc(NC(=O)C=2c3c(cccc3)C(=O)N(C=2)c2cc(C)c(cc2)C)c(cc1)C

InChI:

InChI=1/C25H21FN2O2/c1-15-9-11-19(12-17(15)3)28-14-22(20-6-4-5-7-21(20)25(28)30)24(29)27-23-13-18(26)10-8-16(23)2/h4-14H,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.583 kcal/mol

Physical Properties
Molecular Weight: 400.453 g/mol	logS: -7.05316	SlogP: 5.39096	Reactive groups: 0

Topological Properties
Globularity: 0.0618304	Sterimol/B1: 3.28402	Sterimol/B2: 3.79959	Sterimol/B3: 4.51566
Sterimol/B4: 10.1598	Sterimol/L: 16.8999

Surface and Volume Properties
Accessible surface: 666.64	Positive charged surface: 358.235	Negative charged surface: 308.405	Volume: 380.5
Hydrophobic surface: 616.178	Hydrophilic surface: 50.462

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.