MMsINC Database Search


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MMsINC code: MMs01013629

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂

SMILES:

Clc1c2cc(n3CC(Oc(c23)cc1)C)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C21H19ClN2O2/c1-13-11-24-18(10-16-17(22)6-7-19(26-13)20(16)24)21(25)23-9-8-14-4-2-3-5-15(14)12-23/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.874 kcal/mol

Physical Properties
Molecular Weight: 366.848 g/mol	logS: -4.97434	SlogP: 4.80687	Reactive groups: 0

Topological Properties
Globularity: 0.0404268	Sterimol/B1: 2.84722	Sterimol/B2: 3.25094	Sterimol/B3: 3.48343
Sterimol/B4: 8.35391	Sterimol/L: 16.1439

Surface and Volume Properties
Accessible surface: 589.792	Positive charged surface: 341.566	Negative charged surface: 242.54	Volume: 337.875
Hydrophobic surface: 521.172	Hydrophilic surface: 68.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.