MMsINC Database Search


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MMsINC code: MMs00329977

Type: Neutral
Formula: C₁₇H₂₀Cl₂N₂O₂

SMILES:

Clc1c(N2CC(CC2=O)C(=O)NC2CCCCC2)cccc1Cl

InChI:

InChI=1/C17H20Cl2N2O2/c18-13-7-4-8-14(16(13)19)21-10-11(9-15(21)22)17(23)20-12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6,9-10H2,(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9606 kcal/mol

Physical Properties
Molecular Weight: 355.265 g/mol	logS: -4.38051	SlogP: 3.7952	Reactive groups: 0

Topological Properties
Globularity: 0.0491555	Sterimol/B1: 2.7391	Sterimol/B2: 2.75003	Sterimol/B3: 4.82235
Sterimol/B4: 6.02129	Sterimol/L: 17.7351

Surface and Volume Properties
Accessible surface: 587.949	Positive charged surface: 338.273	Negative charged surface: 249.676	Volume: 318.5
Hydrophobic surface: 515.279	Hydrophilic surface: 72.67

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

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.