MMsINC Database Search


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

MMsINC code: MMs00830664

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(Nc2cc(nc3c2cc(OCC)cc3)C)cc1

InChI:

InChI=1/C18H17ClN2O/c1-3-22-15-8-9-17-16(11-15)18(10-12(2)20-17)21-14-6-4-13(19)5-7-14/h4-11H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2651 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -5.01901	SlogP: 5.33892	Reactive groups: 0

Topological Properties
Globularity: 0.030205	Sterimol/B1: 2.98989	Sterimol/B2: 2.99479	Sterimol/B3: 3.09036
Sterimol/B4: 8.0101	Sterimol/L: 17.6631

Surface and Volume Properties
Accessible surface: 567.764	Positive charged surface: 317.786	Negative charged surface: 244.395	Volume: 298.375
Hydrophobic surface: 509.018	Hydrophilic surface: 58.746

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

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.