MMsINC Database Search


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MMsINC code: MMs02575371

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(OCC(=O)Nc3ccccc3C)cc2)cc1

InChI:

InChI=1/C23H21ClN2O3/c1-15-5-3-4-6-20(15)25-22(27)14-29-19-10-7-17(8-11-19)23(28)26-21-12-9-18(24)13-16(21)2/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.584 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.45691	SlogP: 5.22664	Reactive groups: 0

Topological Properties
Globularity: 0.00728521	Sterimol/B1: 2.09705	Sterimol/B2: 2.59533	Sterimol/B3: 2.79812
Sterimol/B4: 7.43827	Sterimol/L: 23.8321

Surface and Volume Properties
Accessible surface: 701.64	Positive charged surface: 370.68	Negative charged surface: 330.96	Volume: 382
Hydrophobic surface: 626.352	Hydrophilic surface: 75.288

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.