MMsINC Database Search


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

MMsINC code: MMs00131869

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

ClC=1C=Cc2n(C=1)c(NCC1OCCC1)c(n2)-c1ccc(O)cc1

InChI:

InChI=1/C18H18ClN3O2/c19-13-5-8-16-21-17(12-3-6-14(23)7-4-12)18(22(16)11-13)20-10-15-2-1-9-24-15/h3-8,11,15,20,23H,1-2,9-10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.088 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.28252	SlogP: 4.0195	Reactive groups: 0

Topological Properties
Globularity: 0.041499	Sterimol/B1: 2.62714	Sterimol/B2: 3.65467	Sterimol/B3: 5.51195
Sterimol/B4: 7.26162	Sterimol/L: 14.1654

Surface and Volume Properties
Accessible surface: 586.324	Positive charged surface: 337.243	Negative charged surface: 249.081	Volume: 316.25
Hydrophobic surface: 508.4	Hydrophilic surface: 77.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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.