MMsINC Database Search


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

MMsINC code: MMs01189744

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N(Cc1cccnc1)CCCC

InChI:

InChI=1/C20H26N4O2/c1-2-3-9-24(16-17-5-4-8-21-14-17)20(25)18-6-7-19(22-15-18)23-10-12-26-13-11-23/h4-8,14-15H,2-3,9-13,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.334 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.25099	SlogP: 3.0221	Reactive groups: 0

Topological Properties
Globularity: 0.0604505	Sterimol/B1: 2.1929	Sterimol/B2: 3.38624	Sterimol/B3: 3.81439
Sterimol/B4: 10.4738	Sterimol/L: 16.5226

Surface and Volume Properties
Accessible surface: 630.074	Positive charged surface: 496.055	Negative charged surface: 134.019	Volume: 354.25
Hydrophobic surface: 524.981	Hydrophilic surface: 105.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.