MMsINC Database Search


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MMsINC code: MMs01522466

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)CN1C(=O)C2(NC1=O)CCCC2

InChI:

InChI=1/C16H17Cl2N3O3/c17-11-4-3-10(12(18)7-11)8-19-13(22)9-21-14(23)16(20-15(21)24)5-1-2-6-16/h3-4,7H,1-2,5-6,8-9H2,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2101 kcal/mol

Physical Properties
Molecular Weight: 370.236 g/mol	logS: -4.39946	SlogP: 2.7406	Reactive groups: 0

Topological Properties
Globularity: 0.0453535	Sterimol/B1: 2.42686	Sterimol/B2: 3.06953	Sterimol/B3: 3.84037
Sterimol/B4: 6.15175	Sterimol/L: 18.8288

Surface and Volume Properties
Accessible surface: 591.2	Positive charged surface: 308.041	Negative charged surface: 283.159	Volume: 317.125
Hydrophobic surface: 453.515	Hydrophilic surface: 137.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.