MMsINC Database Search


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

MMsINC code: MMs00706973

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C21H20Cl2N2O2/c1-4-12(2)14-8-10-15(11-9-14)24-21(26)18-13(3)27-25-20(18)19-16(22)6-5-7-17(19)23/h5-12H,4H2,1-3H3,(H,24,26)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.327 kcal/mol

Physical Properties
Molecular Weight: 403.309 g/mol	logS: -8.19795	SlogP: 6.72262	Reactive groups: 0

Topological Properties
Globularity: 0.0843749	Sterimol/B1: 3.78634	Sterimol/B2: 5.04409	Sterimol/B3: 5.10414
Sterimol/B4: 7.43913	Sterimol/L: 15.9267

Surface and Volume Properties
Accessible surface: 645.863	Positive charged surface: 322.144	Negative charged surface: 323.719	Volume: 368.125
Hydrophobic surface: 564.082	Hydrophilic surface: 81.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.