MMsINC Database Search


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MMsINC code: MMs01139911

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1N(CCC1)C(=O)C(CCCC)CC

InChI:

InChI=1/C20H26ClN3O2/c1-3-5-7-14(4-2)20(25)24-13-6-8-17(24)19-22-18(23-26-19)15-9-11-16(21)12-10-15/h9-12,14,17H,3-8,13H2,1-2H3/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2422 kcal/mol

Physical Properties
Molecular Weight: 375.9 g/mol	logS: -6.98232	SlogP: 5.3654	Reactive groups: 0

Topological Properties
Globularity: 0.0671777	Sterimol/B1: 3.64793	Sterimol/B2: 3.75357	Sterimol/B3: 4.2736
Sterimol/B4: 6.90337	Sterimol/L: 20.6278

Surface and Volume Properties
Accessible surface: 669.603	Positive charged surface: 408.357	Negative charged surface: 261.246	Volume: 367.25
Hydrophobic surface: 571.845	Hydrophilic surface: 97.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.