MMsINC Database Search


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MMsINC code: MMs00320585

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CN(CC1=Cc2c(NC1=O)cc(OC)cc2)C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7601 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -4.61375	SlogP: 3.875	Reactive groups: 0

Topological Properties
Globularity: 0.0499484	Sterimol/B1: 2.24109	Sterimol/B2: 3.01038	Sterimol/B3: 3.86576
Sterimol/B4: 9.67042	Sterimol/L: 18.0611

Surface and Volume Properties
Accessible surface: 618.959	Positive charged surface: 399.666	Negative charged surface: 219.293	Volume: 348.5
Hydrophobic surface: 512.556	Hydrophilic surface: 106.403

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.