MMsINC Database Search


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MMsINC code: MMs00638668

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCCCC1

InChI:

InChI=1/C19H20Cl2N2O2/c20-14-4-7-16(8-5-14)25-13-19(24)22-15-6-9-18(17(21)12-15)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.295 kcal/mol

Physical Properties
Molecular Weight: 379.287 g/mol	logS: -5.58183	SlogP: 5.0012	Reactive groups: 0

Topological Properties
Globularity: 0.0271982	Sterimol/B1: 2.44197	Sterimol/B2: 3.37403	Sterimol/B3: 3.578
Sterimol/B4: 6.76767	Sterimol/L: 21.4624

Surface and Volume Properties
Accessible surface: 639.456	Positive charged surface: 357.843	Negative charged surface: 281.614	Volume: 344.5
Hydrophobic surface: 576.225	Hydrophilic surface: 63.231

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.