MMsINC Database Search


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MMsINC code: MMs00257329

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)CCCCCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C20H19ClN2O3/c21-14-7-6-8-15(13-14)22-18(24)11-2-1-5-12-23-19(25)16-9-3-4-10-17(16)20(23)26/h3-4,6-10,13H,1-2,5,11-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2298 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -5.15268	SlogP: 4.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0370703	Sterimol/B1: 3.13376	Sterimol/B2: 3.3251	Sterimol/B3: 5.06138
Sterimol/B4: 5.24979	Sterimol/L: 21.6768

Surface and Volume Properties
Accessible surface: 657.813	Positive charged surface: 360.836	Negative charged surface: 296.976	Volume: 342.5
Hydrophobic surface: 539.32	Hydrophilic surface: 118.493

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.