MMsINC Database Search


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MMsINC code: MMs03782668

Type: Neutral
Formula: C₁₇H₂₀FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1NCCCCN

InChI:

InChI=1/C17H20FN3O3/c18-13-7-11-15(8-14(13)20-6-2-1-5-19)21(10-3-4-10)9-12(16(11)22)17(23)24/h7-10,20H,1-6,19H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0058 kcal/mol

Physical Properties
Molecular Weight: 333.363 g/mol	logS: -2.78276	SlogP: 2.1101	Reactive groups: 1

Topological Properties
Globularity: 0.0191474	Sterimol/B1: 2.72084	Sterimol/B2: 2.72437	Sterimol/B3: 3.02923
Sterimol/B4: 8.36771	Sterimol/L: 18.4088

Surface and Volume Properties
Accessible surface: 587.631	Positive charged surface: 390.797	Negative charged surface: 196.834	Volume: 307.375
Hydrophobic surface: 334.058	Hydrophilic surface: 253.573

Pharmacophoric Properties
Hydrogen bond donors: 4	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.