MMsINC Database Search


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MMsINC code: MMs00674100

Type: Neutral
Formula: C₂₁H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)CCN1C(=O)\C(=C\c2ccc(OCC)cc2)\C(=O)NC1=O

InChI:

InChI=1/C21H19FN2O4/c1-2-28-17-9-5-15(6-10-17)13-18-19(25)23-21(27)24(20(18)26)12-11-14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,25,27)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7881 kcal/mol

Physical Properties
Molecular Weight: 382.391 g/mol	logS: -5.20705	SlogP: 2.92887	Reactive groups: 0

Topological Properties
Globularity: 0.0188947	Sterimol/B1: 2.60132	Sterimol/B2: 3.61379	Sterimol/B3: 4.22806
Sterimol/B4: 4.50662	Sterimol/L: 22.1635

Surface and Volume Properties
Accessible surface: 648.996	Positive charged surface: 383.873	Negative charged surface: 265.124	Volume: 348.5
Hydrophobic surface: 499.154	Hydrophilic surface: 149.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.