MMsINC Database Search


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MMsINC code: MMs00160286

Type: Neutral
Formula: C₁₇H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CCC(CC1)C(=O)N1CCOCC1

InChI:

InChI=1/C17H20Cl2N2O3/c18-13-1-2-14(15(19)11-13)17(23)20-5-3-12(4-6-20)16(22)21-7-9-24-10-8-21/h1-2,11-12H,3-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3454 kcal/mol

Physical Properties
Molecular Weight: 371.264 g/mol	logS: -3.56052	SlogP: 2.7044	Reactive groups: 0

Topological Properties
Globularity: 0.107098	Sterimol/B1: 2.74997	Sterimol/B2: 3.49151	Sterimol/B3: 4.99101
Sterimol/B4: 6.75498	Sterimol/L: 16.0001

Surface and Volume Properties
Accessible surface: 578.195	Positive charged surface: 344.963	Negative charged surface: 233.231	Volume: 326.625
Hydrophobic surface: 513.931	Hydrophilic surface: 64.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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.