MMsINC Database Search


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MMsINC code: MMs01388095

Type: Neutral
Formula: C₁₅H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)CC(=O)N(CC(=O)NC(C)C)CC

InChI:

InChI=1/C15H20Cl2N2O2/c1-4-19(9-14(20)18-10(2)3)15(21)8-11-5-6-12(16)13(17)7-11/h5-7,10H,4,8-9H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5135 kcal/mol

Physical Properties
Molecular Weight: 331.243 g/mol	logS: -4.10927	SlogP: 2.90897	Reactive groups: 0

Topological Properties
Globularity: 0.0858924	Sterimol/B1: 2.37154	Sterimol/B2: 3.54921	Sterimol/B3: 4.10376
Sterimol/B4: 9.0562	Sterimol/L: 15.7857

Surface and Volume Properties
Accessible surface: 588.52	Positive charged surface: 324.246	Negative charged surface: 264.274	Volume: 306
Hydrophobic surface: 465.287	Hydrophilic surface: 123.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.