MMsINC Database Search


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MMsINC code: MMs03413101

Type: Neutral
Formula: C₁₉H₂₂FN₃O₄

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OCC)c1N1CCNCC1

InChI:

InChI=1/C19H22FN3O4/c1-2-27-18-15-12(9-14(20)16(18)22-7-5-21-6-8-22)17(24)13(19(25)26)10-23(15)11-3-4-11/h9-11,21H,2-8H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.439 kcal/mol

Physical Properties
Molecular Weight: 375.4 g/mol	logS: -3.11218	SlogP: 1.7676	Reactive groups: 1

Topological Properties
Globularity: 0.0791693	Sterimol/B1: 2.13536	Sterimol/B2: 3.20719	Sterimol/B3: 3.90455
Sterimol/B4: 8.85258	Sterimol/L: 15.4907

Surface and Volume Properties
Accessible surface: 567.177	Positive charged surface: 394.15	Negative charged surface: 173.026	Volume: 334.125
Hydrophobic surface: 343.582	Hydrophilic surface: 223.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.