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MMsINC code: MMs02361256

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C20H18Cl2N2O2/c21-9-11-24(12-10-22)15-7-5-14(6-8-15)19-13-17(20(25)26)16-3-1-2-4-18(16)23-19/h1-8,13H,9-12H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.854 kcal/mol

Physical Properties
Molecular Weight: 389.282 g/mol	logS: -5.79597	SlogP: 4.884	Reactive groups: 1

Topological Properties
Globularity: 0.0259538	Sterimol/B1: 3.10313	Sterimol/B2: 3.45142	Sterimol/B3: 4.3506
Sterimol/B4: 7.07702	Sterimol/L: 16.962

Surface and Volume Properties
Accessible surface: 635.221	Positive charged surface: 303.188	Negative charged surface: 320.962	Volume: 350
Hydrophobic surface: 373.27	Hydrophilic surface: 261.951

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02361257
NCID-ZINC01747660