MMsINC Database Search


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MMsINC code: MMs00774178

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5001 kcal/mol

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

Topological Properties
Globularity: 0.0489434	Sterimol/B1: 3.64302	Sterimol/B2: 3.75677	Sterimol/B3: 3.87595
Sterimol/B4: 6.89802	Sterimol/L: 20.1229

Surface and Volume Properties
Accessible surface: 658.614	Positive charged surface: 334.591	Negative charged surface: 324.023	Volume: 346.625
Hydrophobic surface: 540.075	Hydrophilic surface: 118.539

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.