MMsINC Database Search


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MMsINC code: MMs00375289

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)\C=N\NC(=O)CCc1ccccc1

InChI:

InChI=1/C23H21ClN2O2/c24-21-11-6-20(7-12-21)17-28-22-13-8-19(9-14-22)16-25-26-23(27)15-10-18-4-2-1-3-5-18/h1-9,11-14,16H,10,15,17H2,(H,26,27)/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.404 kcal/mol

Physical Properties
Molecular Weight: 392.886 g/mol	logS: -6.03411	SlogP: 5.26827	Reactive groups: 0

Topological Properties
Globularity: 0.0249213	Sterimol/B1: 2.81536	Sterimol/B2: 3.61842	Sterimol/B3: 3.61856
Sterimol/B4: 5.37353	Sterimol/L: 26.051

Surface and Volume Properties
Accessible surface: 735.828	Positive charged surface: 398.854	Negative charged surface: 336.974	Volume: 382.75
Hydrophobic surface: 642.885	Hydrophilic surface: 92.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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.