MMsINC Database Search


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MMsINC code: MMs03105582

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(nc(C)c1C(O)=O)-c1ccc(cc1)CCCC

InChI:

InChI=1/C21H21ClN2O2/c1-3-4-5-15-6-12-18(13-7-15)24-20(16-8-10-17(22)11-9-16)19(21(25)26)14(2)23-24/h6-13H,3-5H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2808 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -6.97063	SlogP: 5.54189	Reactive groups: 0

Topological Properties
Globularity: 0.0577472	Sterimol/B1: 2.45999	Sterimol/B2: 4.49353	Sterimol/B3: 5.42802
Sterimol/B4: 8.25017	Sterimol/L: 17.6887

Surface and Volume Properties
Accessible surface: 642.978	Positive charged surface: 351.098	Negative charged surface: 291.88	Volume: 356
Hydrophobic surface: 524.646	Hydrophilic surface: 118.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03105583
PUBCHEM-ZINC04237732