MMsINC Database Search


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

MMsINC code: MMs02853828

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O1c2c(OC1)cc1c(c2)c(nc(c1)C)C(CCCC)(C)C

InChI:

InChI=1/C18H23NO2/c1-5-6-7-18(3,4)17-14-10-16-15(20-11-21-16)9-13(14)8-12(2)19-17/h8-10H,5-7,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.101 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -4.73747	SlogP: 4.73972	Reactive groups: 0

Topological Properties
Globularity: 0.0566654	Sterimol/B1: 3.53759	Sterimol/B2: 3.69963	Sterimol/B3: 3.74711
Sterimol/B4: 7.36711	Sterimol/L: 15.6107

Surface and Volume Properties
Accessible surface: 544.889	Positive charged surface: 379.634	Negative charged surface: 156.29	Volume: 294.125
Hydrophobic surface: 431.775	Hydrophilic surface: 113.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.