MMsINC Database Search


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MMsINC code: MMs01134660

Type: Neutral
Formula: C₂₃H₂₅FN₂O₃

SMILES:

Fc1ccc(-n2nc(cc2OC(=O)c2ccc(OCCCC)cc2)CCC)cc1

InChI:

InChI=1/C23H25FN2O3/c1-3-5-15-28-21-13-7-17(8-14-21)23(27)29-22-16-19(6-4-2)25-26(22)20-11-9-18(24)10-12-20/h7-14,16H,3-6,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.086 kcal/mol

Physical Properties
Molecular Weight: 396.462 g/mol	logS: -6.38405	SlogP: 5.36197	Reactive groups: 0

Topological Properties
Globularity: 0.0216501	Sterimol/B1: 2.86196	Sterimol/B2: 3.46687	Sterimol/B3: 5.3169
Sterimol/B4: 7.53616	Sterimol/L: 21.6406

Surface and Volume Properties
Accessible surface: 727.338	Positive charged surface: 452.671	Negative charged surface: 274.666	Volume: 388.875
Hydrophobic surface: 638.739	Hydrophilic surface: 88.599

Pharmacophoric Properties
Hydrogen bond donors: 0	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.