MMsINC Database Search


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MMsINC code: MMs01469312

Type: Neutral
Formula: C₁₄H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1CN1C(=O)C(NC1=O)CC(C)C

InChI:

InChI=1/C14H16Cl2N2O2/c1-8(2)5-12-13(19)18(14(20)17-12)7-9-3-4-10(15)6-11(9)16/h3-4,6,8,12H,5,7H2,1-2H3,(H,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4905 kcal/mol

Physical Properties
Molecular Weight: 315.2 g/mol	logS: -4.83039	SlogP: 3.7263	Reactive groups: 0

Topological Properties
Globularity: 0.13384	Sterimol/B1: 3.10983	Sterimol/B2: 3.20765	Sterimol/B3: 5.30171
Sterimol/B4: 6.05543	Sterimol/L: 14.2716

Surface and Volume Properties
Accessible surface: 508.637	Positive charged surface: 264.967	Negative charged surface: 243.67	Volume: 276.75
Hydrophobic surface: 377.444	Hydrophilic surface: 131.193

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: no related molecules available.