MMsINC Database Search


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

MMsINC code: MMs00644394

Type: Neutral
Formula: C₂₀H₃₃N₃

SMILES:

N(C1CCN(CC1)Cc1ccccc1)C1CCN(CC1)CCC

InChI:

InChI=1/C20H33N3/c1-2-12-22-13-8-19(9-14-22)21-20-10-15-23(16-11-20)17-18-6-4-3-5-7-18/h3-7,19-21H,2,8-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4591 kcal/mol

Physical Properties
Molecular Weight: 315.505 g/mol	logS: -2.5549	SlogP: 3.3814	Reactive groups: 0

Topological Properties
Globularity: 0.0504202	Sterimol/B1: 3.27504	Sterimol/B2: 3.57004	Sterimol/B3: 3.82273
Sterimol/B4: 5.89217	Sterimol/L: 19.5874

Surface and Volume Properties
Accessible surface: 633.155	Positive charged surface: 495.348	Negative charged surface: 137.808	Volume: 352.75
Hydrophobic surface: 588.416	Hydrophilic surface: 44.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00644395
CHEMBRIDGE-ZINC00761399