MMsINC Database Search


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MMsINC code: MMs02134121

Type: Neutral
Formula: C₁₅H₁₇Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1NC(=O)N(CC)CC

InChI:

InChI=1/C15H17Cl2N3O2/c1-4-20(5-2)15(21)18-13-9(3)22-19-14(13)12-10(16)7-6-8-11(12)17/h6-8H,4-5H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1035 kcal/mol

Physical Properties
Molecular Weight: 342.226 g/mol	logS: -4.80012	SlogP: 4.83052	Reactive groups: 0

Topological Properties
Globularity: 0.285304	Sterimol/B1: 2.35584	Sterimol/B2: 4.37279	Sterimol/B3: 6.29652
Sterimol/B4: 7.01702	Sterimol/L: 11.6819

Surface and Volume Properties
Accessible surface: 531.661	Positive charged surface: 282.815	Negative charged surface: 248.845	Volume: 302.75
Hydrophobic surface: 456.238	Hydrophilic surface: 75.423

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.