MMsINC Database Search


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MMsINC code: MMs00648292

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)COc2ccc(cc2)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C23H21ClN2O3/c1-16-13-19(24)9-12-21(16)26-22(27)15-29-20-10-7-18(8-11-20)23(28)25-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.423 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.24048	SlogP: 4.86232	Reactive groups: 0

Topological Properties
Globularity: 0.0219996	Sterimol/B1: 2.55507	Sterimol/B2: 2.86335	Sterimol/B3: 4.62486
Sterimol/B4: 8.37046	Sterimol/L: 22.2972

Surface and Volume Properties
Accessible surface: 718.588	Positive charged surface: 382.249	Negative charged surface: 336.338	Volume: 383
Hydrophobic surface: 628.202	Hydrophilic surface: 90.386

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.