MMsINC Database Search


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MMsINC code: MMs01153116

Type: Neutral
Formula: C₂₅H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CC(=O)NCc1c2c(ccnc2)c(cc1)-c1cc(OC)ccc1

InChI:

InChI=1/C25H21FN2O2/c1-30-21-4-2-3-18(14-21)22-10-7-19(24-16-27-12-11-23(22)24)15-28-25(29)13-17-5-8-20(26)9-6-17/h2-12,14,16H,13,15H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.111 kcal/mol

Physical Properties
Molecular Weight: 400.453 g/mol	logS: -6.75186	SlogP: 5.17477	Reactive groups: 0

Topological Properties
Globularity: 0.0307723	Sterimol/B1: 2.56916	Sterimol/B2: 3.17429	Sterimol/B3: 4.1854
Sterimol/B4: 7.21885	Sterimol/L: 22.2315

Surface and Volume Properties
Accessible surface: 691.987	Positive charged surface: 438.526	Negative charged surface: 241.096	Volume: 387.25
Hydrophobic surface: 621.64	Hydrophilic surface: 70.347

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.