MMsINC Database Search


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MMsINC code: MMs00697421

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCCc1ccccc1

InChI:

InChI=1/C20H19ClN2O2/c1-14-18(19(23-25-14)16-11-5-6-12-17(16)21)20(24)22-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4743 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -5.65136	SlogP: 4.66599	Reactive groups: 0

Topological Properties
Globularity: 0.0952463	Sterimol/B1: 2.21115	Sterimol/B2: 4.18988	Sterimol/B3: 4.59212
Sterimol/B4: 10.3065	Sterimol/L: 15.4496

Surface and Volume Properties
Accessible surface: 634.853	Positive charged surface: 329.895	Negative charged surface: 304.958	Volume: 339.625
Hydrophobic surface: 582.749	Hydrophilic surface: 52.104

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.