MMsINC Database Search


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MMsINC code: MMs01178111

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)C(CC)CC)C2CC2)ccc1

InChI:

InChI=1/C20H26ClN3O3/c1-3-14(4-2)20(27)23(16-8-9-16)12-18(25)22-11-19(26)24(13-22)17-7-5-6-15(21)10-17/h5-7,10,14,16H,3-4,8-9,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6853 kcal/mol

Physical Properties
Molecular Weight: 391.899 g/mol	logS: -4.19649	SlogP: 2.8999	Reactive groups: 0

Topological Properties
Globularity: 0.0921692	Sterimol/B1: 3.41548	Sterimol/B2: 3.66721	Sterimol/B3: 5.83571
Sterimol/B4: 6.6708	Sterimol/L: 18.0392

Surface and Volume Properties
Accessible surface: 656.46	Positive charged surface: 384.166	Negative charged surface: 272.293	Volume: 376.375
Hydrophobic surface: 490.199	Hydrophilic surface: 166.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.