MMsINC Database Search


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

MMsINC code: MMs00497291

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C1OC(c2c(N1)cccc2)(C)C

InChI:

InChI=1/C16H15Cl2NO/c1-16(2)12-5-3-4-6-14(12)19-15(20-16)11-8-7-10(17)9-13(11)18/h3-9,15,19H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0826 kcal/mol

Physical Properties
Molecular Weight: 308.208 g/mol	logS: -5.21801	SlogP: 5.7764	Reactive groups: 0

Topological Properties
Globularity: 0.0869279	Sterimol/B1: 2.38367	Sterimol/B2: 2.49767	Sterimol/B3: 4.79265
Sterimol/B4: 6.8062	Sterimol/L: 15.2902

Surface and Volume Properties
Accessible surface: 501.282	Positive charged surface: 227.545	Negative charged surface: 273.737	Volume: 278.875
Hydrophobic surface: 453.23	Hydrophilic surface: 48.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.