MMsINC Database Search


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MMsINC code: MMs02614358

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

OCCCNc1nc(nc(c1)-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C18H18N4O/c23-11-5-10-20-17-12-16(14-6-2-1-3-7-14)21-18(22-17)15-8-4-9-19-13-15/h1-4,6-9,12-13,23H,5,10-11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2277 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.21739	SlogP: 2.9999	Reactive groups: 0

Topological Properties
Globularity: 0.00929046	Sterimol/B1: 2.37481	Sterimol/B2: 2.37597	Sterimol/B3: 2.56254
Sterimol/B4: 11.7463	Sterimol/L: 16.5722

Surface and Volume Properties
Accessible surface: 583.108	Positive charged surface: 385.485	Negative charged surface: 186.552	Volume: 304.375
Hydrophobic surface: 456.253	Hydrophilic surface: 126.855

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.