MMsINC Database Search


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

MMsINC code: MMs03020465

Type: Neutral
Formula: C₂₀H₂₃Cl₂NO

SMILES:

Clc1ccccc1C(O)(C(CN1CCCC1)C)c1ccccc1Cl

InChI:

InChI=1/C20H23Cl2NO/c1-15(14-23-12-6-7-13-23)20(24,16-8-2-4-10-18(16)21)17-9-3-5-11-19(17)22/h2-5,8-11,15,24H,6-7,12-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.011 kcal/mol

Physical Properties
Molecular Weight: 364.316 g/mol	logS: -5.24619	SlogP: 5.2727	Reactive groups: 0

Topological Properties
Globularity: 0.206479	Sterimol/B1: 2.7425	Sterimol/B2: 2.77103	Sterimol/B3: 5.5788
Sterimol/B4: 8.45672	Sterimol/L: 14.3533

Surface and Volume Properties
Accessible surface: 555.792	Positive charged surface: 336.701	Negative charged surface: 219.091	Volume: 343.25
Hydrophobic surface: 521.047	Hydrophilic surface: 34.745

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03020466
PUBCHEM-ZINC03607248