MMsINC Database Search


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

MMsINC code: MMs00820127

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(C)c1cc(OC)ccc1CNC1CCCCCCC1

InChI:

InChI=1/C17H27NO2/c1-19-16-11-10-14(17(12-16)20-2)13-18-15-8-6-4-3-5-7-9-15/h10-12,15,18H,3-9,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.434 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.72772	SlogP: 4.1727	Reactive groups: 0

Topological Properties
Globularity: 0.0621942	Sterimol/B1: 2.45151	Sterimol/B2: 3.47739	Sterimol/B3: 3.55801
Sterimol/B4: 7.18189	Sterimol/L: 16.1108

Surface and Volume Properties
Accessible surface: 549.593	Positive charged surface: 437.434	Negative charged surface: 112.159	Volume: 298
Hydrophobic surface: 522.771	Hydrophilic surface: 26.822

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00820128
CHEMBRIDGE-ZINC04986715