MMsINC Database Search


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

MMsINC code: MMs01084330

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)CNC1CCCCC1

InChI:

InChI=1/C20H27N3O/c1-3-17-14(2)20(16-11-7-8-12-18(16)22-17)23-19(24)13-21-15-9-5-4-6-10-15/h7-8,11-12,15,21H,3-6,9-10,13H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4463 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -4.08922	SlogP: 3.96639	Reactive groups: 0

Topological Properties
Globularity: 0.0438067	Sterimol/B1: 2.48337	Sterimol/B2: 2.89387	Sterimol/B3: 3.8727
Sterimol/B4: 9.38001	Sterimol/L: 16.9807

Surface and Volume Properties
Accessible surface: 615.611	Positive charged surface: 427.625	Negative charged surface: 182.838	Volume: 339.25
Hydrophobic surface: 527.104	Hydrophilic surface: 88.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01084331
CHEMSTAR-ZINC03150519