MMsINC Database Search


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MMsINC code: MMs01152795

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₃

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCc2occc2)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H21ClN2O3/c1-16-20(24(28)26-15-19-6-5-13-30-19)14-23(17-9-11-18(29-2)12-10-17)27(16)22-8-4-3-7-21(22)25/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.206 kcal/mol

Physical Properties
Molecular Weight: 420.896 g/mol	logS: -6.70481	SlogP: 5.90412	Reactive groups: 0

Topological Properties
Globularity: 0.0537356	Sterimol/B1: 1.969	Sterimol/B2: 3.6365	Sterimol/B3: 4.79753
Sterimol/B4: 11.382	Sterimol/L: 16.5245

Surface and Volume Properties
Accessible surface: 695.093	Positive charged surface: 385.861	Negative charged surface: 309.232	Volume: 393
Hydrophobic surface: 625.429	Hydrophilic surface: 69.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.