MMsINC Database Search


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MMsINC code: MMs03541399

Type: Neutral
Formula: C₂₂H₂₈Cl₂N₂

SMILES:

Clc1ccccc1CNCC1CC(CCC1)CNCc1ccccc1Cl

InChI:

InChI=1/C22H28Cl2N2/c23-21-10-3-1-8-19(21)15-25-13-17-6-5-7-18(12-17)14-26-16-20-9-2-4-11-22(20)24/h1-4,8-11,17-18,25-26H,5-7,12-16H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1889 kcal/mol

Physical Properties
Molecular Weight: 391.386 g/mol	logS: -5.55083	SlogP: 6.212	Reactive groups: 0

Topological Properties
Globularity: 0.076103	Sterimol/B1: 2.42188	Sterimol/B2: 3.29641	Sterimol/B3: 5.50616
Sterimol/B4: 7.17462	Sterimol/L: 19.6164

Surface and Volume Properties
Accessible surface: 684.221	Positive charged surface: 399.629	Negative charged surface: 284.591	Volume: 386.75
Hydrophobic surface: 662.025	Hydrophilic surface: 22.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03541400
PUBCHEM-ZINC06095322