MMsINC Database Search


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

MMsINC code: MMs01160269

Type: Neutral
Formula: C₂₄H₂₇ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCCCC)-c1ccccc1

InChI:

InChI=1/C24H27ClN2O/c1-3-4-5-9-16-26-24(28)22-17-23(19-12-14-20(25)15-13-19)27(18(22)2)21-10-7-6-8-11-21/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.407 kcal/mol

Physical Properties
Molecular Weight: 394.946 g/mol	logS: -7.2096	SlogP: 6.41622	Reactive groups: 0

Topological Properties
Globularity: 0.0232304	Sterimol/B1: 3.24791	Sterimol/B2: 3.6311	Sterimol/B3: 6.12125
Sterimol/B4: 6.58472	Sterimol/L: 20.9587

Surface and Volume Properties
Accessible surface: 713.595	Positive charged surface: 431.799	Negative charged surface: 281.796	Volume: 401
Hydrophobic surface: 643.432	Hydrophilic surface: 70.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.