MMsINC Database Search


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MMsINC code: MMs03448886

Type: Neutral
Formula: C₁₈H₁₉ClFN₃O₃

SMILES:

Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NCC1)C)C1CC1

InChI:

InChI=1/C18H19ClFN3O3/c1-9-7-22(5-4-21-9)16-13(20)6-11-15(14(16)19)23(10-2-3-10)8-12(17(11)24)18(25)26/h6,8-10,21H,2-5,7H2,1H3,(H,25,26)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.942 kcal/mol

Physical Properties
Molecular Weight: 379.819 g/mol	logS: -3.79609	SlogP: 2.4108	Reactive groups: 1

Topological Properties
Globularity: 0.0872327	Sterimol/B1: 2.47804	Sterimol/B2: 4.63429	Sterimol/B3: 5.75765
Sterimol/B4: 5.84964	Sterimol/L: 15.9218

Surface and Volume Properties
Accessible surface: 571.003	Positive charged surface: 369.593	Negative charged surface: 201.41	Volume: 327.25
Hydrophobic surface: 357.759	Hydrophilic surface: 213.244

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.