MMsINC Database Search


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MMsINC code: MMs03001257

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂

SMILES:

ClC(C(=O)NCCNC(=O)C(Cl)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18Cl2N2O2/c19-15(13-7-3-1-4-8-13)17(23)21-11-12-22-18(24)16(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,21,23)(H,22,24)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9594 kcal/mol

Physical Properties
Molecular Weight: 365.26 g/mol	logS: -5.00204	SlogP: 3.37	Reactive groups: 0

Topological Properties
Globularity: 0.0414925	Sterimol/B1: 3.71981	Sterimol/B2: 3.72345	Sterimol/B3: 4.08678
Sterimol/B4: 5.9753	Sterimol/L: 19.9876

Surface and Volume Properties
Accessible surface: 648.034	Positive charged surface: 313.175	Negative charged surface: 334.859	Volume: 336
Hydrophobic surface: 449.962	Hydrophilic surface: 198.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.