MMsINC Database Search


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MMsINC code: MMs02281143

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

ClC1=C(Nc2ccc(OCCCCCC)cc2)C(=O)c2ncccc2C1=O

InChI:

InChI=1/C21H21ClN2O3/c1-2-3-4-5-13-27-15-10-8-14(9-11-15)24-19-17(22)20(25)16-7-6-12-23-18(16)21(19)26/h6-12,24H,2-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.946 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -6.15634	SlogP: 5.0911	Reactive groups: 1

Topological Properties
Globularity: 0.0346317	Sterimol/B1: 3.8544	Sterimol/B2: 4.07373	Sterimol/B3: 4.10796
Sterimol/B4: 7.45132	Sterimol/L: 19.0962

Surface and Volume Properties
Accessible surface: 675.147	Positive charged surface: 415.369	Negative charged surface: 259.778	Volume: 361.125
Hydrophobic surface: 543.26	Hydrophilic surface: 131.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.