MMsINC Database Search


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MMsINC code: MMs01643622

Type: Neutral
Formula: C₁₇H₂₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1CN1C(=O)C(NC1=O)(CCCCCC)C

InChI:

InChI=1/C17H22Cl2N2O2/c1-3-4-5-6-9-17(2)15(22)21(16(23)20-17)11-12-7-8-13(18)10-14(12)19/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8041 kcal/mol

Physical Properties
Molecular Weight: 357.281 g/mol	logS: -6.18804	SlogP: 5.0407	Reactive groups: 0

Topological Properties
Globularity: 0.0921419	Sterimol/B1: 3.7681	Sterimol/B2: 5.12369	Sterimol/B3: 5.12447
Sterimol/B4: 6.851	Sterimol/L: 15.9943

Surface and Volume Properties
Accessible surface: 604.135	Positive charged surface: 349.384	Negative charged surface: 254.75	Volume: 329.375
Hydrophobic surface: 485.756	Hydrophilic surface: 118.379

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.