MMsINC Database Search


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

MMsINC code: MMs03241770

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C1N(CCC1)C1CCN2CCC(N3CCCC3=O)c3c2c1ccc3

InChI:

InChI=1/C20H25N3O2/c24-18-6-2-10-22(18)16-8-12-21-13-9-17(23-11-3-7-19(23)25)15-5-1-4-14(16)20(15)21/h1,4-5,16-17H,2-3,6-13H2/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4845 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -2.55885	SlogP: 2.8184	Reactive groups: 0

Topological Properties
Globularity: 0.184323	Sterimol/B1: 2.097	Sterimol/B2: 2.9167	Sterimol/B3: 5.94022
Sterimol/B4: 6.26054	Sterimol/L: 14.8001

Surface and Volume Properties
Accessible surface: 554.026	Positive charged surface: 389.264	Negative charged surface: 164.763	Volume: 330.75
Hydrophobic surface: 467.212	Hydrophilic surface: 86.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.