MMsINC Database Search


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

MMsINC code: MMs00521036

Type: Neutral
Formula: C₂₂H₂₀Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)C(=O)N1C2CCCc3c2n(CC1)c1c3cc(cc1)C

InChI:

InChI=1/C22H20Cl2N2O/c1-13-5-8-19-16(11-13)15-3-2-4-20-21(15)25(19)9-10-26(20)22(27)14-6-7-17(23)18(24)12-14/h5-8,11-12,20H,2-4,9-10H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.917 kcal/mol

Physical Properties
Molecular Weight: 399.321 g/mol	logS: -6.2085	SlogP: 6.15179	Reactive groups: 0

Topological Properties
Globularity: 0.0417612	Sterimol/B1: 2.62567	Sterimol/B2: 3.48615	Sterimol/B3: 4.2614
Sterimol/B4: 7.11839	Sterimol/L: 18.1811

Surface and Volume Properties
Accessible surface: 609.796	Positive charged surface: 329.956	Negative charged surface: 274.562	Volume: 360
Hydrophobic surface: 585.084	Hydrophilic surface: 24.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.