MMsINC Database Search


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MMsINC code: MMs01308142

Type: Neutral
Formula: C₁₆H₂₂Cl₂FN₃O

SMILES:

ClC(Cl)C(NC(=O)N1CCN(CC1)CC)c1cc(F)c(cc1)C

InChI:

InChI=1/C16H22Cl2FN3O/c1-3-21-6-8-22(9-7-21)16(23)20-14(15(17)18)12-5-4-11(2)13(19)10-12/h4-5,10,14-15H,3,6-9H2,1-2H3,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9176 kcal/mol

Physical Properties
Molecular Weight: 362.276 g/mol	logS: -3.50692	SlogP: 3.84142	Reactive groups: 0

Topological Properties
Globularity: 0.0589581	Sterimol/B1: 2.2412	Sterimol/B2: 3.79814	Sterimol/B3: 4.69872
Sterimol/B4: 7.37563	Sterimol/L: 16.3688

Surface and Volume Properties
Accessible surface: 582.746	Positive charged surface: 356.358	Negative charged surface: 226.388	Volume: 325.625
Hydrophobic surface: 441.631	Hydrophilic surface: 141.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01308143
ENAMINE-ZINC03212527