MMsINC Database Search


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

MMsINC code: MMs02249205

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1CCN(CC1)C1CCc2c(ccc3c2cccc3)C1=O

InChI:

InChI=1/C18H19NO2/c20-18-16-6-5-13-3-1-2-4-14(13)15(16)7-8-17(18)19-9-11-21-12-10-19/h1-6,17H,7-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.079 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.14268	SlogP: 2.66947	Reactive groups: 0

Topological Properties
Globularity: 0.0687511	Sterimol/B1: 3.83312	Sterimol/B2: 3.8421	Sterimol/B3: 3.99159
Sterimol/B4: 4.71059	Sterimol/L: 15.2887

Surface and Volume Properties
Accessible surface: 499.891	Positive charged surface: 340.85	Negative charged surface: 147.969	Volume: 276.125
Hydrophobic surface: 465.994	Hydrophilic surface: 33.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02249206
NCID-ZINC01594864