MMsINC Database Search


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

MMsINC code: MMs03471511

Type: Neutral
Formula: C₁₇H₂₇N₃O

SMILES:

O1CCN(CC1)CCn1cccc1CN(CC=C)CC=C

InChI:

InChI=1/C17H27N3O/c1-3-7-19(8-4-2)16-17-6-5-9-20(17)11-10-18-12-14-21-15-13-18/h3-6,9H,1-2,7-8,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3919 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -0.92831	SlogP: 2.5271	Reactive groups: 0

Topological Properties
Globularity: 0.242977	Sterimol/B1: 2.22083	Sterimol/B2: 2.56806	Sterimol/B3: 5.50336
Sterimol/B4: 8.94313	Sterimol/L: 12.3441

Surface and Volume Properties
Accessible surface: 537.465	Positive charged surface: 389.318	Negative charged surface: 148.147	Volume: 317.75
Hydrophobic surface: 410.056	Hydrophilic surface: 127.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03471512
PUBCHEM-ZINC05976041