MMsINC Database Search


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

MMsINC code: MMs01349140

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₂

SMILES:

Clc1cccc(N\C=C\2/c3c(cccc3)C(=O)N(c3ccc(cc3C)C)C/2=O)c1C

InChI:

InChI=1/C25H21ClN2O2/c1-15-11-12-23(16(2)13-15)28-24(29)19-8-5-4-7-18(19)20(25(28)30)14-27-22-10-6-9-21(26)17(22)3/h4-14,27H,1-3H3/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.579 kcal/mol

Physical Properties
Molecular Weight: 416.908 g/mol	logS: -7.1607	SlogP: 5.90526	Reactive groups: 0

Topological Properties
Globularity: 0.0728211	Sterimol/B1: 3.57625	Sterimol/B2: 3.84271	Sterimol/B3: 4.82039
Sterimol/B4: 10.7868	Sterimol/L: 16.729

Surface and Volume Properties
Accessible surface: 676.51	Positive charged surface: 334.138	Negative charged surface: 342.372	Volume: 393
Hydrophobic surface: 642.017	Hydrophilic surface: 34.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01349141
ENAMINE-ZINC03283137