MMsINC Database Search


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MMsINC code: MMs01338557

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccc(NC(=O)\C(=C/c2ccc(OCCC(C)C)cc2)\C#N)cc1

InChI:

InChI=1/C21H21ClN2O2/c1-15(2)11-12-26-20-9-3-16(4-10-20)13-17(14-23)21(25)24-19-7-5-18(22)6-8-19/h3-10,13,15H,11-12H2,1-2H3,(H,24,25)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9078 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -6.59174	SlogP: 5.31058	Reactive groups: 0

Topological Properties
Globularity: 0.0390334	Sterimol/B1: 2.97331	Sterimol/B2: 4.05131	Sterimol/B3: 5.60643
Sterimol/B4: 7.74476	Sterimol/L: 17.5617

Surface and Volume Properties
Accessible surface: 667.519	Positive charged surface: 370.634	Negative charged surface: 296.885	Volume: 360.375
Hydrophobic surface: 530.068	Hydrophilic surface: 137.451

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.