MMsINC Database Search


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MMsINC code: MMs01857382

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O(C(C)C)CCCNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C17H22N4O/c1-11(2)22-8-4-7-18-17-16-15(19-10-20-17)13-9-12(3)5-6-14(13)21-16/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2346 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -3.97359	SlogP: 3.64652	Reactive groups: 0

Topological Properties
Globularity: 0.017918	Sterimol/B1: 3.24364	Sterimol/B2: 3.4102	Sterimol/B3: 4.34429
Sterimol/B4: 5.76871	Sterimol/L: 20.0021

Surface and Volume Properties
Accessible surface: 603.663	Positive charged surface: 427.099	Negative charged surface: 170.935	Volume: 305.625
Hydrophobic surface: 451.718	Hydrophilic surface: 151.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.