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MMsINC code: MMs02361257

Type: Ionized
Formula: C₂₀H₁₇Cl₂N₂O₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8736 kcal/mol

Physical Properties
Molecular Weight: 388.274 g/mol	logS: -6.05642	SlogP: 3.5493	Reactive groups: 1

Topological Properties
Globularity: 0.0562006	Sterimol/B1: 3.38364	Sterimol/B2: 4.3283	Sterimol/B3: 4.36486
Sterimol/B4: 6.4524	Sterimol/L: 17.3261

Surface and Volume Properties
Accessible surface: 639.344	Positive charged surface: 282.03	Negative charged surface: 347.295	Volume: 351.875
Hydrophobic surface: 387.309	Hydrophilic surface: 252.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02361256
NCID-ZINC01747660