MMsINC Database Search


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MMsINC code: MMs01404384

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)CN1C(=O)C2(NC1=O)CCCCC2C

InChI:

InChI=1/C16H18Cl2N2O2/c1-10-4-2-3-7-16(10)14(21)20(15(22)19-16)9-11-5-6-12(17)13(18)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,22)/t10-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2247 kcal/mol

Physical Properties
Molecular Weight: 341.238 g/mol	logS: -4.94388	SlogP: 4.2605	Reactive groups: 0

Topological Properties
Globularity: 0.149499	Sterimol/B1: 2.5673	Sterimol/B2: 3.3911	Sterimol/B3: 4.78493
Sterimol/B4: 6.05733	Sterimol/L: 14.6069

Surface and Volume Properties
Accessible surface: 517.522	Positive charged surface: 268.428	Negative charged surface: 249.094	Volume: 299.375
Hydrophobic surface: 424.701	Hydrophilic surface: 92.821

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