MMsINC Database Search


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MMsINC code: MMs00267253

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCCC

InChI:

InChI=1/C21H20Cl2N2O3/c1-2-3-6-11-25-17-8-5-4-7-14(17)19(26)18(21(25)28)20(27)24-16-10-9-13(22)12-15(16)23/h4-5,7-10,12,26H,2-3,6,11H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.593 kcal/mol

Physical Properties
Molecular Weight: 419.308 g/mol	logS: -6.8173	SlogP: 5.438	Reactive groups: 0

Topological Properties
Globularity: 0.0258071	Sterimol/B1: 2.51038	Sterimol/B2: 2.66063	Sterimol/B3: 3.56803
Sterimol/B4: 9.76889	Sterimol/L: 19.2573

Surface and Volume Properties
Accessible surface: 662.559	Positive charged surface: 345.533	Negative charged surface: 317.026	Volume: 372.75
Hydrophobic surface: 561.491	Hydrophilic surface: 101.068

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.