MMsINC Database Search


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MMsINC code: MMs00864815

Type: Neutral
Formula: C₁₉H₂₂N₆O

SMILES:

O=C(N)C1CCN(CC1)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C19H22N6O/c1-12-3-4-16(13(2)9-12)25-19-15(10-23-25)18(21-11-22-19)24-7-5-14(6-8-24)17(20)26/h3-4,9-11,14H,5-8H2,1-2H3,(H2,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.635 kcal/mol

Physical Properties
Molecular Weight: 350.426 g/mol	logS: -4.51331	SlogP: 2.13404	Reactive groups: 0

Topological Properties
Globularity: 0.0253359	Sterimol/B1: 2.97672	Sterimol/B2: 3.11133	Sterimol/B3: 4.64011
Sterimol/B4: 5.00836	Sterimol/L: 18.9234

Surface and Volume Properties
Accessible surface: 605.081	Positive charged surface: 430.209	Negative charged surface: 171.694	Volume: 336.25
Hydrophobic surface: 433.274	Hydrophilic surface: 171.807

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.