MMsINC Database Search


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MMsINC code: MMs01116045

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)COc1ccccc1\C=N/NC(=O)COc1cc(ccc1)C

InChI:

InChI=1/C23H21ClN2O3/c1-17-5-4-7-21(13-17)28-16-23(27)26-25-14-19-6-2-3-8-22(19)29-15-18-9-11-20(24)12-10-18/h2-14H,15-16H2,1H3,(H,26,27)/b25-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.119 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.64146	SlogP: 5.02292	Reactive groups: 0

Topological Properties
Globularity: 0.0319831	Sterimol/B1: 3.34294	Sterimol/B2: 3.98488	Sterimol/B3: 4.11587
Sterimol/B4: 7.38946	Sterimol/L: 22.81

Surface and Volume Properties
Accessible surface: 722.984	Positive charged surface: 386.05	Negative charged surface: 336.933	Volume: 387.75
Hydrophobic surface: 623.402	Hydrophilic surface: 99.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.