MMsINC Database Search


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MMsINC code: MMs02880330

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O

SMILES:

Clc1c(NC(=O)N(CCCC)c2ccccc2)cccc1Cl

InChI:

InChI=1/C17H18Cl2N2O/c1-2-3-12-21(13-8-5-4-6-9-13)17(22)20-15-11-7-10-14(18)16(15)19/h4-11H,2-3,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.854 kcal/mol

Physical Properties
Molecular Weight: 337.25 g/mol	logS: -5.65884	SlogP: 5.832	Reactive groups: 0

Topological Properties
Globularity: 0.122141	Sterimol/B1: 2.4997	Sterimol/B2: 2.55952	Sterimol/B3: 4.87147
Sterimol/B4: 9.50665	Sterimol/L: 14.6673

Surface and Volume Properties
Accessible surface: 582.789	Positive charged surface: 299.76	Negative charged surface: 283.029	Volume: 313.125
Hydrophobic surface: 538.917	Hydrophilic surface: 43.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.