MMsINC Database Search


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

MMsINC code: MMs00869852

Type: Neutral
Formula: C₂₆H₂₃ClN₂O₃

SMILES:

Clc1ccc(N(C(=O)c2ccccc2C)CCCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C26H23ClN2O3/c1-18-8-2-3-9-21(18)24(30)28(20-14-12-19(27)13-15-20)16-6-7-17-29-25(31)22-10-4-5-11-23(22)26(29)32/h2-5,8-15H,6-7,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.931 kcal/mol

Physical Properties
Molecular Weight: 446.934 g/mol	logS: -7.20482	SlogP: 5.37162	Reactive groups: 0

Topological Properties
Globularity: 0.076359	Sterimol/B1: 2.22915	Sterimol/B2: 4.22553	Sterimol/B3: 6.39324
Sterimol/B4: 10.1962	Sterimol/L: 17.9898

Surface and Volume Properties
Accessible surface: 720.357	Positive charged surface: 374.052	Negative charged surface: 346.304	Volume: 420.625
Hydrophobic surface: 626.979	Hydrophilic surface: 93.378

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.