MMsINC Database Search


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

MMsINC code: MMs00771489

Type: Neutral
Formula: C₂₀H₃₀N₂O

SMILES:

O=C(NC1CCCCCC1)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H30N2O/c23-20(21-19-10-6-1-2-7-11-19)18-12-14-22(15-13-18)16-17-8-4-3-5-9-17/h3-5,8-9,18-19H,1-2,6-7,10-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1726 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -3.72412	SlogP: 4.004	Reactive groups: 0

Topological Properties
Globularity: 0.0773418	Sterimol/B1: 2.46856	Sterimol/B2: 3.67889	Sterimol/B3: 3.98386
Sterimol/B4: 7.43723	Sterimol/L: 16.8554

Surface and Volume Properties
Accessible surface: 604.016	Positive charged surface: 446.75	Negative charged surface: 157.267	Volume: 335.375
Hydrophobic surface: 565.92	Hydrophilic surface: 38.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00771490
CHEMBRIDGE-ZINC04551677