MMsINC Database Search


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MMsINC code: MMs00124632

Type: Neutral
Formula: C₁₄H₁₉Cl₂N₃O₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC(NC=O)C(=O)N

InChI:

InChI=1/C14H19Cl2N3O2/c15-5-7-19(8-6-16)12-3-1-11(2-4-12)9-13(14(17)21)18-10-20/h1-4,10,13H,5-9H2,(H2,17,21)(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4496 kcal/mol

Physical Properties
Molecular Weight: 332.231 g/mol	logS: -3.22529	SlogP: 1.11297	Reactive groups: 1

Topological Properties
Globularity: 0.0757565	Sterimol/B1: 3.43504	Sterimol/B2: 3.94529	Sterimol/B3: 3.9662
Sterimol/B4: 7.18054	Sterimol/L: 14.739

Surface and Volume Properties
Accessible surface: 566.561	Positive charged surface: 305.602	Negative charged surface: 260.959	Volume: 298.625
Hydrophobic surface: 250.872	Hydrophilic surface: 315.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.