MMsINC Database Search


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

MMsINC code: MMs02486177

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O1CCN(CC)C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c1-2-19-13-14-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1408 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.64292	SlogP: 4.0121	Reactive groups: 0

Topological Properties
Globularity: 0.169246	Sterimol/B1: 2.97482	Sterimol/B2: 3.85268	Sterimol/B3: 5.6079
Sterimol/B4: 5.93138	Sterimol/L: 13.2721

Surface and Volume Properties
Accessible surface: 490.809	Positive charged surface: 342.75	Negative charged surface: 148.059	Volume: 284.75
Hydrophobic surface: 462.291	Hydrophilic surface: 28.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02486178
NCID-ZINC05699256