MMsINC Database Search


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MMsINC code: MMs02614465

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

OCCCNc1nc(nc(c1)-c1ccncc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6736 kcal/mol

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

Topological Properties
Globularity: 0.00863853	Sterimol/B1: 2.37356	Sterimol/B2: 2.37694	Sterimol/B3: 3.28969
Sterimol/B4: 10.1106	Sterimol/L: 16.6576

Surface and Volume Properties
Accessible surface: 584.052	Positive charged surface: 387.392	Negative charged surface: 185.589	Volume: 307.25
Hydrophobic surface: 457.575	Hydrophilic surface: 126.477

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.