MMsINC Database Search


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

MMsINC code: MMs01008676

Type: Neutral
Formula: C₂₂H₂₈ClNO

SMILES:

Clc1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CC

InChI:

InChI=1/C22H28ClNO/c1-2-22(25,19-11-13-20(23)14-12-19)21(18-9-5-3-6-10-18)17-24-15-7-4-8-16-24/h3,5-6,9-14,21,25H,2,4,7-8,15-17H2,1H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1605 kcal/mol

Physical Properties
Molecular Weight: 357.925 g/mol	logS: -4.77514	SlogP: 5.5188	Reactive groups: 0

Topological Properties
Globularity: 0.230775	Sterimol/B1: 3.5028	Sterimol/B2: 4.15759	Sterimol/B3: 4.92749
Sterimol/B4: 8.5214	Sterimol/L: 13.1968

Surface and Volume Properties
Accessible surface: 613.299	Positive charged surface: 387.316	Negative charged surface: 225.983	Volume: 365.875
Hydrophobic surface: 578.415	Hydrophilic surface: 34.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01008677
CHEMDIV-ZINC06744413