MMsINC Database Search


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MMsINC code: MMs00468110

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CCc2c(cc(OC)c(OC)c2)C1C

InChI:

InChI=1/C21H21FN2O3/c1-12-16-11-20(27-3)19(26-2)10-13(16)6-7-24(12)21(25)18-9-14-8-15(22)4-5-17(14)23-18/h4-5,8-12,23H,6-7H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.68 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -4.54256	SlogP: 4.17917	Reactive groups: 0

Topological Properties
Globularity: 0.0997922	Sterimol/B1: 2.01272	Sterimol/B2: 5.13648	Sterimol/B3: 5.94647
Sterimol/B4: 6.65632	Sterimol/L: 17.4089

Surface and Volume Properties
Accessible surface: 611.251	Positive charged surface: 398.062	Negative charged surface: 207.842	Volume: 344
Hydrophobic surface: 536.022	Hydrophilic surface: 75.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.