MMsINC Database Search


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MMsINC code: MMs00729074

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C19H21ClN2O2/c1-2-3-8-18(23)22-16-11-9-14(10-12-16)19(24)21-13-15-6-4-5-7-17(15)20/h4-7,9-12H,2-3,8,13H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6403 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -5.47486	SlogP: 4.6651	Reactive groups: 0

Topological Properties
Globularity: 0.0334558	Sterimol/B1: 2.87873	Sterimol/B2: 3.29245	Sterimol/B3: 4.96963
Sterimol/B4: 7.93939	Sterimol/L: 18.8101

Surface and Volume Properties
Accessible surface: 646.624	Positive charged surface: 375.94	Negative charged surface: 270.685	Volume: 333.375
Hydrophobic surface: 535.353	Hydrophilic surface: 111.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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.