MMsINC Database Search


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MMsINC code: MMs02984314

Type: Neutral
Formula: C₂₀H₂₈Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)C(N(C(=O)CCl)CCC)C(=O)NC1CCCCCC1

InChI:

InChI=1/C20H28Cl2N2O2/c1-2-13-24(18(25)14-21)19(15-9-11-16(22)12-10-15)20(26)23-17-7-5-3-4-6-8-17/h9-12,17,19H,2-8,13-14H2,1H3,(H,23,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.042 kcal/mol

Physical Properties
Molecular Weight: 399.362 g/mol	logS: -5.6125	SlogP: 4.793	Reactive groups: 1

Topological Properties
Globularity: 0.1634	Sterimol/B1: 2.15254	Sterimol/B2: 3.15116	Sterimol/B3: 5.01101
Sterimol/B4: 10.8036	Sterimol/L: 15.586

Surface and Volume Properties
Accessible surface: 647.939	Positive charged surface: 366.018	Negative charged surface: 281.922	Volume: 379.125
Hydrophobic surface: 512.213	Hydrophilic surface: 135.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.