MMsINC Database Search


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MMsINC code: MMs02156830

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1NC(=O)N1CCCCC1

InChI:

InChI=1/C16H17Cl2N3O2/c1-10-14(19-16(22)21-8-3-2-4-9-21)15(20-23-10)13-11(17)6-5-7-12(13)18/h5-7H,2-4,8-9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2543 kcal/mol

Physical Properties
Molecular Weight: 354.237 g/mol	logS: -4.89985	SlogP: 4.97462	Reactive groups: 0

Topological Properties
Globularity: 0.115709	Sterimol/B1: 2.02979	Sterimol/B2: 3.61244	Sterimol/B3: 4.15993
Sterimol/B4: 10.2873	Sterimol/L: 12.7885

Surface and Volume Properties
Accessible surface: 525.494	Positive charged surface: 294.732	Negative charged surface: 230.762	Volume: 306.625
Hydrophobic surface: 490.922	Hydrophilic surface: 34.572

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

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.