MMsINC Database Search


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MMsINC code: MMs02033252

Type: Neutral
Formula: C₁₈H₂₂N₆O₂

SMILES:

O1CCN(CC1)c1nc(nc2n(ncc12)C)Nc1ccc(OCC)cc1

InChI:

InChI=1/C18H22N6O2/c1-3-26-14-6-4-13(5-7-14)20-18-21-16-15(12-19-23(16)2)17(22-18)24-8-10-25-11-9-24/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.433 kcal/mol

Physical Properties
Molecular Weight: 354.414 g/mol	logS: -4.35877	SlogP: 2.7014	Reactive groups: 0

Topological Properties
Globularity: 0.0248745	Sterimol/B1: 2.9587	Sterimol/B2: 3.01665	Sterimol/B3: 4.78036
Sterimol/B4: 6.42992	Sterimol/L: 18.7638

Surface and Volume Properties
Accessible surface: 618.139	Positive charged surface: 489.157	Negative charged surface: 124.419	Volume: 335.125
Hydrophobic surface: 498.233	Hydrophilic surface: 119.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.