MMsINC Database Search


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

MMsINC code: MMs01271066

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NCC1CCCCC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H22N2O/c20-17(19-11-13-6-2-1-3-7-13)10-14-12-18-16-9-5-4-8-15(14)16/h4-5,8-9,12-13,18H,1-3,6-7,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6116 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -4.05675	SlogP: 3.40687	Reactive groups: 0

Topological Properties
Globularity: 0.0465247	Sterimol/B1: 2.48786	Sterimol/B2: 2.6897	Sterimol/B3: 4.01545
Sterimol/B4: 6.60133	Sterimol/L: 16.9225

Surface and Volume Properties
Accessible surface: 544.937	Positive charged surface: 379.53	Negative charged surface: 161.797	Volume: 283.5
Hydrophobic surface: 462.897	Hydrophilic surface: 82.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.