MMsINC Database Search


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MMsINC code: MMs01851628

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O(CCCC)CCCNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H22N4O/c1-2-3-10-22-11-6-9-18-17-16-15(19-12-20-17)13-7-4-5-8-14(13)21-16/h4-5,7-8,12,21H,2-3,6,9-11H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1873 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -3.88945	SlogP: 3.7298	Reactive groups: 0

Topological Properties
Globularity: 0.00832178	Sterimol/B1: 2.37501	Sterimol/B2: 2.37648	Sterimol/B3: 3.5699
Sterimol/B4: 6.73541	Sterimol/L: 21.6045

Surface and Volume Properties
Accessible surface: 607.957	Positive charged surface: 446.097	Negative charged surface: 156.232	Volume: 306.75
Hydrophobic surface: 474.019	Hydrophilic surface: 133.938

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.