MMsINC Database Search


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MMsINC code: MMs01742543

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccc(NC(=O)N2CCCCC2c2cccnc2)cc1

InChI:

InChI=1/C17H18ClN3O/c18-14-6-8-15(9-7-14)20-17(22)21-11-2-1-5-16(21)13-4-3-10-19-12-13/h3-4,6-10,12,16H,1-2,5,11H2,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4251 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.3204	SlogP: 4.5896	Reactive groups: 0

Topological Properties
Globularity: 0.094961	Sterimol/B1: 2.67768	Sterimol/B2: 2.74314	Sterimol/B3: 4.08054
Sterimol/B4: 8.91946	Sterimol/L: 14.7733

Surface and Volume Properties
Accessible surface: 534.883	Positive charged surface: 329.25	Negative charged surface: 205.633	Volume: 294.5
Hydrophobic surface: 502.501	Hydrophilic surface: 32.382

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.