MMsINC Database Search


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MMsINC code: MMs00986607

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CCCOC1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H21FN2O3/c1-24-18-6-3-2-5-17(18)19(13-21(24)26)27-12-4-7-20(25)23-14-15-8-10-16(22)11-9-15/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6131 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -4.51475	SlogP: 3.5226	Reactive groups: 0

Topological Properties
Globularity: 0.0210143	Sterimol/B1: 2.83419	Sterimol/B2: 3.61798	Sterimol/B3: 3.62064
Sterimol/B4: 7.49346	Sterimol/L: 20.8522

Surface and Volume Properties
Accessible surface: 658.323	Positive charged surface: 415.104	Negative charged surface: 243.219	Volume: 350.125
Hydrophobic surface: 561.239	Hydrophilic surface: 97.084

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.