MMsINC Database Search


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

MMsINC code: MMs02242168

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₂O₂

SMILES:

ClCCCN(CCCl)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C14H20Cl2N2O2/c15-6-1-8-18(9-7-16)12-4-2-11(3-5-12)10-13(17)14(19)20/h2-5,13H,1,6-10,17H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3493 kcal/mol

Physical Properties
Molecular Weight: 319.232 g/mol	logS: -2.76685	SlogP: 2.31507	Reactive groups: 1

Topological Properties
Globularity: 0.0590139	Sterimol/B1: 3.16786	Sterimol/B2: 3.4386	Sterimol/B3: 4.80945
Sterimol/B4: 7.41628	Sterimol/L: 15.0697

Surface and Volume Properties
Accessible surface: 562.539	Positive charged surface: 301.702	Negative charged surface: 260.837	Volume: 296.625
Hydrophobic surface: 267.896	Hydrophilic surface: 294.643

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.