MMsINC Database Search


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MMsINC code: MMs00415360

Type: Neutral
Formula: C₁₈H₂₄N₆O

SMILES:

O(CCNc1nc(nc2n(nnc12)Cc1ccccc1)C(C)(C)C)C

InChI:

InChI=1/C18H24N6O/c1-18(2,3)17-20-15(19-10-11-25-4)14-16(21-17)24(23-22-14)12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.251 kcal/mol

Physical Properties
Molecular Weight: 340.431 g/mol	logS: -3.33389	SlogP: 2.8918	Reactive groups: 0

Topological Properties
Globularity: 0.115888	Sterimol/B1: 2.82816	Sterimol/B2: 3.63195	Sterimol/B3: 4.60718
Sterimol/B4: 8.9601	Sterimol/L: 15.9326

Surface and Volume Properties
Accessible surface: 628.454	Positive charged surface: 443.221	Negative charged surface: 185.233	Volume: 339.75
Hydrophobic surface: 474.477	Hydrophilic surface: 153.977

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.