MMsINC Database Search


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MMsINC code: MMs02087781

Type: Neutral
Formula: C₁₄H₁₇F₂N₃O₃

SMILES:

Fc1cc(F)ccc1NC(=O)CC(N1CCNCC1)C(O)=O

InChI:

InChI=1/C14H17F2N3O3/c15-9-1-2-11(10(16)7-9)18-13(20)8-12(14(21)22)19-5-3-17-4-6-19/h1-2,7,12,17H,3-6,8H2,(H,18,20)(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.414 kcal/mol

Physical Properties
Molecular Weight: 313.304 g/mol	logS: -1.86836	SlogP: 0.6518	Reactive groups: 0

Topological Properties
Globularity: 0.143161	Sterimol/B1: 2.43044	Sterimol/B2: 3.03533	Sterimol/B3: 4.47744
Sterimol/B4: 7.00446	Sterimol/L: 14.0203

Surface and Volume Properties
Accessible surface: 512.66	Positive charged surface: 339.918	Negative charged surface: 172.742	Volume: 266.625
Hydrophobic surface: 381.393	Hydrophilic surface: 131.267

Pharmacophoric Properties
Hydrogen bond donors: 4	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.