MMsINC Database Search


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

MMsINC code: MMs02711779

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(OCC(O)Cn2cc(nc2)-c2ccccc2)cc1

InChI:

InChI=1/C18H17ClN2O2/c19-15-6-8-17(9-7-15)23-12-16(22)10-21-11-18(20-13-21)14-4-2-1-3-5-14/h1-9,11,13,16,22H,10,12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7399 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.65476	SlogP: 3.9098	Reactive groups: 0

Topological Properties
Globularity: 0.0418782	Sterimol/B1: 3.08834	Sterimol/B2: 3.60488	Sterimol/B3: 3.73555
Sterimol/B4: 6.10782	Sterimol/L: 20.3805

Surface and Volume Properties
Accessible surface: 597.037	Positive charged surface: 327.607	Negative charged surface: 269.43	Volume: 311.75
Hydrophobic surface: 532.083	Hydrophilic surface: 64.954

Pharmacophoric Properties
Hydrogen bond donors: 1	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.