MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02823769

Type: Neutral
Formula: C₂₃H₂₈Cl₂N₂

SMILES:

Clc1ccccc1CNCC1CCC12CCC2CNCc1ccccc1Cl

InChI:

InChI=1/C23H28Cl2N2/c24-21-7-3-1-5-17(21)13-26-15-19-9-11-23(19)12-10-20(23)16-27-14-18-6-2-4-8-22(18)25/h1-8,19-20,26-27H,9-16H2/t19-,20-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3319 kcal/mol

Physical Properties
Molecular Weight: 403.397 g/mol	logS: -5.96401	SlogP: 6.212	Reactive groups: 0

Topological Properties
Globularity: 0.0582038	Sterimol/B1: 2.66242	Sterimol/B2: 3.14877	Sterimol/B3: 5.5703
Sterimol/B4: 7.00091	Sterimol/L: 20.5658

Surface and Volume Properties
Accessible surface: 705.94	Positive charged surface: 265.461	Negative charged surface: 262.969	Volume: 399.375
Hydrophobic surface: 676.657	Hydrophilic surface: 29.283

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02823770
PUBCHEM-ZINC01845422