MMsINC Database Search


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MMsINC code: MMs00456005

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O

SMILES:

Clc1c(cccc1Cl)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17Cl2N3O/c1-10(2)16(17-21-13-8-3-4-9-14(13)22-17)23-18(24)11-6-5-7-12(19)15(11)20/h3-10,16H,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.884 kcal/mol

Physical Properties
Molecular Weight: 362.26 g/mol	logS: -5.74976	SlogP: 5.0923	Reactive groups: 0

Topological Properties
Globularity: 0.0706487	Sterimol/B1: 2.33905	Sterimol/B2: 3.71269	Sterimol/B3: 4.1744
Sterimol/B4: 7.85563	Sterimol/L: 17.5245

Surface and Volume Properties
Accessible surface: 584.048	Positive charged surface: 284.494	Negative charged surface: 299.554	Volume: 323
Hydrophobic surface: 504.317	Hydrophilic surface: 79.731

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.