MMsINC Database Search


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MMsINC code: MMs00746247

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(cc2)C(C)C

InChI:

InChI=1/C24H21ClN2O2/c1-15(2)17-8-11-22-21(14-17)27-24(29-22)18-4-3-5-20(13-18)26-23(28)12-16-6-9-19(25)10-7-16/h3-11,13-15H,12H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0664 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -8.97066	SlogP: 6.45277	Reactive groups: 0

Topological Properties
Globularity: 0.0397965	Sterimol/B1: 2.57264	Sterimol/B2: 4.79066	Sterimol/B3: 5.92853
Sterimol/B4: 8.69539	Sterimol/L: 17.8712

Surface and Volume Properties
Accessible surface: 699.715	Positive charged surface: 399.26	Negative charged surface: 300.455	Volume: 387.125
Hydrophobic surface: 587.594	Hydrophilic surface: 112.121

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.