MMsINC Database Search


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MMsINC code: MMs01146587

Type: Neutral
Formula: C₁₉H₂₆ClN₃O₄

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)CCCC)CCOC)ccc1

InChI:

InChI=1/C19H26ClN3O4/c1-3-4-8-17(24)21(9-10-27-2)12-18(25)22-13-19(26)23(14-22)16-7-5-6-15(20)11-16/h5-7,11H,3-4,8-10,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9781 kcal/mol

Physical Properties
Molecular Weight: 395.887 g/mol	logS: -3.58498	SlogP: 2.1379	Reactive groups: 0

Topological Properties
Globularity: 0.0514486	Sterimol/B1: 2.3567	Sterimol/B2: 2.86077	Sterimol/B3: 5.02411
Sterimol/B4: 10.1417	Sterimol/L: 19.5469

Surface and Volume Properties
Accessible surface: 700.071	Positive charged surface: 466.175	Negative charged surface: 233.896	Volume: 374.125
Hydrophobic surface: 570.986	Hydrophilic surface: 129.085

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.