MMsINC Database Search


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MMsINC code: MMs02087008

Type: Neutral
Formula: C₁₅H₂₂FN₃O₃

SMILES:

Fc1ccc(NC(=O)CC(NCCCN(C)C)C(O)=O)cc1

InChI:

InChI=1/C15H22FN3O3/c1-19(2)9-3-8-17-13(15(21)22)10-14(20)18-12-6-4-11(16)5-7-12/h4-7,13,17H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8591 kcal/mol

Physical Properties
Molecular Weight: 311.357 g/mol	logS: -1.62631	SlogP: 1.1488	Reactive groups: 0

Topological Properties
Globularity: 0.0738854	Sterimol/B1: 2.96885	Sterimol/B2: 3.05035	Sterimol/B3: 4.16454
Sterimol/B4: 9.28747	Sterimol/L: 15.5209

Surface and Volume Properties
Accessible surface: 586.356	Positive charged surface: 417.12	Negative charged surface: 169.236	Volume: 296.5
Hydrophobic surface: 457.619	Hydrophilic surface: 128.737

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

MMs02087009
IFLAB-ZINC05257907