MMsINC Database Search


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MMsINC code: MMs00908450

Type: Neutral
Formula: C₂₀H₂₄ClN₃O

SMILES:

Clc1ccc(NC(=O)N(C(C)c2cccnc2)C2CCCCC2)cc1

InChI:

InChI=1/C20H24ClN3O/c1-15(16-6-5-13-22-14-16)24(19-7-3-2-4-8-19)20(25)23-18-11-9-17(21)10-12-18/h5-6,9-15,19H,2-4,7-8H2,1H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2596 kcal/mol

Physical Properties
Molecular Weight: 357.885 g/mol	logS: -4.3646	SlogP: 5.7583	Reactive groups: 0

Topological Properties
Globularity: 0.196805	Sterimol/B1: 2.29831	Sterimol/B2: 4.62921	Sterimol/B3: 6.46317
Sterimol/B4: 6.62324	Sterimol/L: 16.4944

Surface and Volume Properties
Accessible surface: 589.785	Positive charged surface: 345.89	Negative charged surface: 243.895	Volume: 347.375
Hydrophobic surface: 538.484	Hydrophilic surface: 51.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.