MMsINC Database Search


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MMsINC code: MMs00737768

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(N)c(OCCOCCOc2ccc(Cl)cc2N)cc1

InChI:

InChI=1/C16H18Cl2N2O3/c17-11-1-3-15(13(19)9-11)22-7-5-21-6-8-23-16-4-2-12(18)10-14(16)20/h1-4,9-10H,5-8,19-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.402 kcal/mol

Physical Properties
Molecular Weight: 357.237 g/mol	logS: -4.33296	SlogP: 3.6322	Reactive groups: 0

Topological Properties
Globularity: 0.142247	Sterimol/B1: 3.07434	Sterimol/B2: 3.91824	Sterimol/B3: 5.72034
Sterimol/B4: 5.85899	Sterimol/L: 18.2789

Surface and Volume Properties
Accessible surface: 636.239	Positive charged surface: 375.736	Negative charged surface: 260.503	Volume: 316.75
Hydrophobic surface: 517.016	Hydrophilic surface: 119.223

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: no related molecules available.