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MMsINC code: MMs01270357

Type: Neutral
Formula: C₂₀H₂₁Cl₂N₃O₂

SMILES:

Clc1cc(ccc1Cl)C(=O)NCC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H21Cl2N3O2/c21-17-7-6-16(12-18(17)22)20(27)23-13-19(26)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5572 kcal/mol

Physical Properties
Molecular Weight: 406.313 g/mol	logS: -4.8808	SlogP: 3.334	Reactive groups: 0

Topological Properties
Globularity: 0.0265231	Sterimol/B1: 2.76893	Sterimol/B2: 2.80535	Sterimol/B3: 3.91007
Sterimol/B4: 6.71684	Sterimol/L: 21.1321

Surface and Volume Properties
Accessible surface: 670.889	Positive charged surface: 366.617	Negative charged surface: 304.272	Volume: 368.125
Hydrophobic surface: 585.383	Hydrophilic surface: 85.506

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01270358
ENAMINE-ZINC02643448