MMsINC Database Search


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MMsINC code: MMs01703495

Type: Neutral
Formula: C₁₇H₂₂N₆O₂

SMILES:

O=C1N(Cc2nnnn2CCCC)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C17H22N6O2/c1-4-5-10-23-14(19-20-21-23)11-22-15(24)17(3,18-16(22)25)13-8-6-12(2)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,18,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8125 kcal/mol

Physical Properties
Molecular Weight: 342.403 g/mol	logS: -3.09203	SlogP: 2.59312	Reactive groups: 0

Topological Properties
Globularity: 0.0861082	Sterimol/B1: 2.37015	Sterimol/B2: 3.38628	Sterimol/B3: 4.2949
Sterimol/B4: 7.73183	Sterimol/L: 17.6242

Surface and Volume Properties
Accessible surface: 596.219	Positive charged surface: 349.227	Negative charged surface: 212.051	Volume: 326
Hydrophobic surface: 440.154	Hydrophilic surface: 156.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.