MMsINC Database Search


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MMsINC code: MMs03042683

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O₂

SMILES:

Clc1ccc(Cl)cc1-c1[nH]c2c(cc(cc2)C(O)=O)c1CCCCN

InChI:

InChI=1/C19H18Cl2N2O2/c20-12-5-6-16(21)15(10-12)18-13(3-1-2-8-22)14-9-11(19(24)25)4-7-17(14)23-18/h4-7,9-10,23H,1-3,8,22H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3509 kcal/mol

Physical Properties
Molecular Weight: 377.271 g/mol	logS: -5.63787	SlogP: 5.12127	Reactive groups: 0

Topological Properties
Globularity: 0.114133	Sterimol/B1: 3.31204	Sterimol/B2: 4.12942	Sterimol/B3: 5.25917
Sterimol/B4: 8.72452	Sterimol/L: 15.5137

Surface and Volume Properties
Accessible surface: 621.295	Positive charged surface: 337.241	Negative charged surface: 279.813	Volume: 339
Hydrophobic surface: 434.756	Hydrophilic surface: 186.539

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.