MMsINC Database Search


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MMsINC code: MMs02049784

Type: Neutral
Formula: C₁₈H₂₂N₆O

SMILES:

O1CCN(CC1)c1nc(nc2n(ncc12)C)NCCc1ccccc1

InChI:

InChI=1/C18H22N6O/c1-23-16-15(13-20-23)17(24-9-11-25-12-10-24)22-18(21-16)19-8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.353 kcal/mol

Physical Properties
Molecular Weight: 338.415 g/mol	logS: -3.98669	SlogP: 2.21367	Reactive groups: 0

Topological Properties
Globularity: 0.0468331	Sterimol/B1: 2.40014	Sterimol/B2: 3.41274	Sterimol/B3: 3.92926
Sterimol/B4: 9.37622	Sterimol/L: 17.8031

Surface and Volume Properties
Accessible surface: 624.276	Positive charged surface: 482.634	Negative charged surface: 137.183	Volume: 330
Hydrophobic surface: 531.545	Hydrophilic surface: 92.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.