MMsINC Database Search


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

MMsINC code: MMs01688436

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)CCC(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C23H25ClN2O2/c24-21-10-8-20(9-11-21)22(27)12-13-23(28)26-17-15-25(16-18-26)14-4-7-19-5-2-1-3-6-19/h1-11H,12-18H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1908 kcal/mol

Physical Properties
Molecular Weight: 396.918 g/mol	logS: -4.57495	SlogP: 4.1605	Reactive groups: 0

Topological Properties
Globularity: 0.0158833	Sterimol/B1: 2.76208	Sterimol/B2: 2.88692	Sterimol/B3: 3.96112
Sterimol/B4: 7.5981	Sterimol/L: 23.9891

Surface and Volume Properties
Accessible surface: 714.466	Positive charged surface: 418.127	Negative charged surface: 296.339	Volume: 389.625
Hydrophobic surface: 633.818	Hydrophilic surface: 80.648

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01688437
ENAMINE-ZINC06638488