MMsINC Database Search


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MMsINC code: MMs02614382

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

OCCCNc1nc(nc(c1)-c1ncccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1052 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.18619	SlogP: 2.9999	Reactive groups: 0

Topological Properties
Globularity: 0.00866726	Sterimol/B1: 2.37416	Sterimol/B2: 2.37664	Sterimol/B3: 3.24794
Sterimol/B4: 10.965	Sterimol/L: 16.6265

Surface and Volume Properties
Accessible surface: 588.22	Positive charged surface: 381.251	Negative charged surface: 201.433	Volume: 305.5
Hydrophobic surface: 464.211	Hydrophilic surface: 124.009

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.