MMsINC Database Search


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MMsINC code: MMs02151209

Type: Neutral
Formula: C₂₀H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)CN1CC(CC1=O)C(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C20H19FN2O4/c21-16-4-1-13(2-5-16)10-23-11-15(8-19(23)24)20(25)22-9-14-3-6-17-18(7-14)27-12-26-17/h1-7,15H,8-12H2,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9118 kcal/mol

Physical Properties
Molecular Weight: 370.38 g/mol	logS: -3.40281	SlogP: 2.7521	Reactive groups: 0

Topological Properties
Globularity: 0.0768578	Sterimol/B1: 3.45381	Sterimol/B2: 3.66952	Sterimol/B3: 4.94519
Sterimol/B4: 5.27946	Sterimol/L: 18.8596

Surface and Volume Properties
Accessible surface: 629.767	Positive charged surface: 398.107	Negative charged surface: 231.66	Volume: 337.625
Hydrophobic surface: 484.655	Hydrophilic surface: 145.112

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