MMsINC Database Search


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MMsINC code: MMs00782828

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc(NC(=O)Cc2ccccc2)c(N2CCOCC2)cc1

InChI:

InChI=1/C18H19ClN2O2/c19-15-6-7-17(21-8-10-23-11-9-21)16(13-15)20-18(22)12-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.921 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.36952	SlogP: 3.35777	Reactive groups: 0

Topological Properties
Globularity: 0.0917595	Sterimol/B1: 3.2725	Sterimol/B2: 4.03752	Sterimol/B3: 4.09268
Sterimol/B4: 7.37517	Sterimol/L: 15.3787

Surface and Volume Properties
Accessible surface: 583.424	Positive charged surface: 366.591	Negative charged surface: 216.833	Volume: 315.125
Hydrophobic surface: 533.686	Hydrophilic surface: 49.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.