MMsINC Database Search


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

MMsINC code: MMs02173104

Type: Neutral
Formula: C₂₂H₁₉ClN₂O

SMILES:

Clc1ccccc1C1=NN(C(C1)c1ccccc1OC)c1ccccc1

InChI:

InChI=1/C22H19ClN2O/c1-26-22-14-8-6-12-18(22)21-15-20(17-11-5-7-13-19(17)23)24-25(21)16-9-3-2-4-10-16/h2-14,21H,15H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.099 kcal/mol

Physical Properties
Molecular Weight: 362.86 g/mol	logS: -5.96462	SlogP: 5.7998	Reactive groups: 0

Topological Properties
Globularity: 0.125647	Sterimol/B1: 2.19003	Sterimol/B2: 2.45015	Sterimol/B3: 6.11118
Sterimol/B4: 10.8626	Sterimol/L: 14.3749

Surface and Volume Properties
Accessible surface: 611.03	Positive charged surface: 357.038	Negative charged surface: 253.992	Volume: 352.5
Hydrophobic surface: 598.83	Hydrophilic surface: 12.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.