MMsINC Database Search


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MMsINC code: MMs03417554

Type: Neutral
Formula: C₂₁H₂₈FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N(CCCCCCNC)C

InChI:

InChI=1/C21H28FN3O3/c1-23-9-5-3-4-6-10-24(2)19-12-18-15(11-17(19)22)20(26)16(21(27)28)13-25(18)14-7-8-14/h11-14,23H,3-10H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.49 kcal/mol

Physical Properties
Molecular Weight: 389.471 g/mol	logS: -3.39283	SlogP: 3.1753	Reactive groups: 1

Topological Properties
Globularity: 0.0526929	Sterimol/B1: 2.75958	Sterimol/B2: 4.98927	Sterimol/B3: 5.35858
Sterimol/B4: 6.18106	Sterimol/L: 21.7259

Surface and Volume Properties
Accessible surface: 698	Positive charged surface: 509.15	Negative charged surface: 188.85	Volume: 381.375
Hydrophobic surface: 499.662	Hydrophilic surface: 198.338

Pharmacophoric Properties
Hydrogen bond donors: 3	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.