MMsINC Database Search


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MMsINC code: MMs00192968

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(Cl)c(OCC)cc2)ccc1N1CCOCC1

InChI:

InChI=1/C19H20Cl2N2O3/c1-2-26-18-6-3-13(11-16(18)21)19(24)22-14-4-5-17(15(20)12-14)23-7-9-25-10-8-23/h3-6,11-12H,2,7-10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.84 kcal/mol

Physical Properties
Molecular Weight: 395.286 g/mol	logS: -5.41993	SlogP: 4.481	Reactive groups: 0

Topological Properties
Globularity: 0.0243809	Sterimol/B1: 3.54652	Sterimol/B2: 3.56533	Sterimol/B3: 4.41121
Sterimol/B4: 5.15187	Sterimol/L: 20.823

Surface and Volume Properties
Accessible surface: 652.415	Positive charged surface: 389.223	Negative charged surface: 263.193	Volume: 349
Hydrophobic surface: 566.112	Hydrophilic surface: 86.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.