MMsINC Database Search


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

MMsINC code: MMs02440397

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O1CCN(CC1)C1CCc2c(cc3CCCCc3c2)C1=O

InChI:

InChI=1/C18H23NO2/c20-18-16-12-14-4-2-1-3-13(14)11-15(16)5-6-17(18)19-7-9-21-10-8-19/h11-12,17H,1-10H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7753 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -4.14104	SlogP: 2.39501	Reactive groups: 0

Topological Properties
Globularity: 0.0684801	Sterimol/B1: 3.12201	Sterimol/B2: 3.63196	Sterimol/B3: 4.02924
Sterimol/B4: 5.74549	Sterimol/L: 15.417

Surface and Volume Properties
Accessible surface: 514.712	Positive charged surface: 407.817	Negative charged surface: 106.895	Volume: 287.25
Hydrophobic surface: 481.901	Hydrophilic surface: 32.811

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

MMs02440398
NCID-ZINC05104058