MMsINC Database Search


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

MMsINC code: MMs00761240

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CCCN2CCCCC2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H22N2O2/c23-19-16-9-4-7-15-8-5-10-17(18(15)16)20(24)22(19)14-6-13-21-11-2-1-3-12-21/h4-5,7-10H,1-3,6,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9248 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.66642	SlogP: 3.3118	Reactive groups: 0

Topological Properties
Globularity: 0.0724804	Sterimol/B1: 2.68341	Sterimol/B2: 2.73027	Sterimol/B3: 5.05655
Sterimol/B4: 7.12082	Sterimol/L: 16.6131

Surface and Volume Properties
Accessible surface: 576.15	Positive charged surface: 388.156	Negative charged surface: 176.922	Volume: 319.625
Hydrophobic surface: 513.77	Hydrophilic surface: 62.38

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

MMs00761241
CHEMBRIDGE-ZINC04071323