MMsINC Database Search


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

MMsINC code: MMs01271529

Type: Neutral
Formula: C₁₇H₁₇ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C17H17ClN2O/c1-2-3-4-12-5-8-14(9-6-12)19-17-20-15-11-13(18)7-10-16(15)21-17/h5-11H,2-4H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7811 kcal/mol

Physical Properties
Molecular Weight: 300.789 g/mol	logS: -6.99082	SlogP: 5.56737	Reactive groups: 0

Topological Properties
Globularity: 0.0304226	Sterimol/B1: 2.32022	Sterimol/B2: 3.47266	Sterimol/B3: 4.38997
Sterimol/B4: 5.47479	Sterimol/L: 19.6592

Surface and Volume Properties
Accessible surface: 574.228	Positive charged surface: 330.519	Negative charged surface: 243.709	Volume: 291.25
Hydrophobic surface: 484.728	Hydrophilic surface: 89.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.