MMsINC Database Search


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MMsINC code: MMs03256655

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄

SMILES:

Fc1cc2c3N(C(COc3c1N1CCN(CC1)C)C)C(=CC2=O)C(O)=O

InChI:

InChI=1/C18H20FN3O4/c1-10-9-26-17-15-11(14(23)8-13(18(24)25)22(10)15)7-12(19)16(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.744 kcal/mol

Physical Properties
Molecular Weight: 361.373 g/mol	logS: -3.1288	SlogP: 1.3296	Reactive groups: 1

Topological Properties
Globularity: 0.0600945	Sterimol/B1: 2.52015	Sterimol/B2: 3.39907	Sterimol/B3: 3.7743
Sterimol/B4: 7.82433	Sterimol/L: 16.2724

Surface and Volume Properties
Accessible surface: 546.964	Positive charged surface: 402.721	Negative charged surface: 144.243	Volume: 316.375
Hydrophobic surface: 397.878	Hydrophilic surface: 149.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.