MMsINC Database Search


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MMsINC code: MMs01257853

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)CCNC(=O)C(OC(=O)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C20H23FN2O3/c1-14(19(24)22-13-12-15-4-8-17(21)9-5-15)26-20(25)16-6-10-18(11-7-16)23(2)3/h4-11,14H,12-13H2,1-3H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.659 kcal/mol

Physical Properties
Molecular Weight: 358.413 g/mol	logS: -4.31815	SlogP: 2.79587	Reactive groups: 0

Topological Properties
Globularity: 0.0359574	Sterimol/B1: 2.19752	Sterimol/B2: 2.42093	Sterimol/B3: 5.15726
Sterimol/B4: 7.17465	Sterimol/L: 21.2197

Surface and Volume Properties
Accessible surface: 667.882	Positive charged surface: 428.714	Negative charged surface: 239.168	Volume: 352.375
Hydrophobic surface: 573.089	Hydrophilic surface: 94.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.