MMsINC Database Search


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MMsINC code: MMs03448620

Type: Neutral
Formula: C₁₈H₂₀ClF₂N₃O₃

SMILES:

Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NC(C1)C)C)CCF

InChI:

InChI=1/C18H20ClF2N3O3/c1-9-6-24(7-10(2)22-9)16-13(21)5-11-15(14(16)19)23(4-3-20)8-12(17(11)25)18(26)27/h5,8-10,22H,3-4,6-7H2,1-2H3,(H,26,27)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=243.444 kcal/mol

Physical Properties
Molecular Weight: 399.825 g/mol	logS: -3.89461	SlogP: 2.6064	Reactive groups: 1

Topological Properties
Globularity: 0.124112	Sterimol/B1: 2.45205	Sterimol/B2: 3.46369	Sterimol/B3: 6.71898
Sterimol/B4: 7.02482	Sterimol/L: 15.8399

Surface and Volume Properties
Accessible surface: 585.294	Positive charged surface: 367.199	Negative charged surface: 218.096	Volume: 333.875
Hydrophobic surface: 350.681	Hydrophilic surface: 234.613

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.