MMsINC Database Search


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

MMsINC code: MMs00342261

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O1CCCC1CNCc1c2c(ccc1OC)cccc2

InChI:

InChI=1/C17H21NO2/c1-19-17-9-8-13-5-2-3-7-15(13)16(17)12-18-11-14-6-4-10-20-14/h2-3,5,7-9,14,18H,4,6,10-12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3549 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.74866	SlogP: 3.3834	Reactive groups: 0

Topological Properties
Globularity: 0.0791153	Sterimol/B1: 2.38362	Sterimol/B2: 3.56965	Sterimol/B3: 3.67713
Sterimol/B4: 9.64026	Sterimol/L: 14.3262

Surface and Volume Properties
Accessible surface: 547.319	Positive charged surface: 399.778	Negative charged surface: 136.168	Volume: 281.375
Hydrophobic surface: 515.312	Hydrophilic surface: 32.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00342262
ASINEX-ZINC04488533