MMsINC Database Search


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MMsINC code: MMs02579345

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)COc1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C23H21ClN2O3/c24-20-8-4-5-9-21(20)26-22(27)16-29-19-12-10-18(11-13-19)23(28)25-15-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.712 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.14148	SlogP: 4.32997	Reactive groups: 0

Topological Properties
Globularity: 0.0164761	Sterimol/B1: 3.5745	Sterimol/B2: 3.62716	Sterimol/B3: 4.6043
Sterimol/B4: 5.82522	Sterimol/L: 24.7603

Surface and Volume Properties
Accessible surface: 727.763	Positive charged surface: 388.301	Negative charged surface: 339.462	Volume: 385.25
Hydrophobic surface: 635.122	Hydrophilic surface: 92.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.