MMsINC Database Search


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MMsINC code: MMs00774177

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(ccc1Cl)CNC1CC(=O)N(C1=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H18Cl2N2O3/c1-2-26-14-6-4-13(5-7-14)23-18(24)10-17(19(23)25)22-11-12-3-8-15(20)16(21)9-12/h3-9,17,22H,2,10-11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8661 kcal/mol

Physical Properties
Molecular Weight: 393.27 g/mol	logS: -5.28006	SlogP: 4.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0280143	Sterimol/B1: 3.04744	Sterimol/B2: 3.72949	Sterimol/B3: 4.81042
Sterimol/B4: 6.58764	Sterimol/L: 20.5057

Surface and Volume Properties
Accessible surface: 659.109	Positive charged surface: 334.841	Negative charged surface: 324.269	Volume: 348.75
Hydrophobic surface: 543.876	Hydrophilic surface: 115.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.