MMsINC Database Search


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MMsINC code: MMs01374535

Type: Tautomer
Formula: C₁₆H₂₂N₄O₃

SMILES:

O1CCCC1CNC(=O)Cn1c2c(nc1NCCO)cccc2

InChI:

InChI=1/C16H22N4O3/c21-8-7-17-16-19-13-5-1-2-6-14(13)20(16)11-15(22)18-10-12-4-3-9-23-12/h1-2,5-6,12,21H,3-4,7-11H2,(H,17,19)(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.908 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -2.76184	SlogP: 1.0021	Reactive groups: 0

Topological Properties
Globularity: 0.0566517	Sterimol/B1: 2.8728	Sterimol/B2: 3.09873	Sterimol/B3: 3.90624
Sterimol/B4: 9.892	Sterimol/L: 16.0239

Surface and Volume Properties
Accessible surface: 610.303	Positive charged surface: 453.466	Negative charged surface: 156.837	Volume: 308.5
Hydrophobic surface: 473.452	Hydrophilic surface: 136.851

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs01374534
ENAMINE-ZINC03327810