MMsINC Database Search


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

MMsINC code: MMs02112263

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₃

SMILES:

Clc1c(Oc2nc(-c3ccccc3)c(cc2C#N)C(OCC)=O)cccc1Cl

InChI:

InChI=1/C21H14Cl2N2O3/c1-2-27-21(26)15-11-14(12-24)20(25-19(15)13-7-4-3-5-8-13)28-17-10-6-9-16(22)18(17)23/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.748 kcal/mol

Physical Properties
Molecular Weight: 413.26 g/mol	logS: -7.14434	SlogP: 5.89608	Reactive groups: 0

Topological Properties
Globularity: 0.0884148	Sterimol/B1: 3.66649	Sterimol/B2: 4.90596	Sterimol/B3: 5.95236
Sterimol/B4: 8.06668	Sterimol/L: 16.5674

Surface and Volume Properties
Accessible surface: 658.487	Positive charged surface: 331.422	Negative charged surface: 325.661	Volume: 361.875
Hydrophobic surface: 539.25	Hydrophilic surface: 119.237

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.