MMsINC Database Search


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MMsINC code: MMs02814039

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O(Cc1nc2c(n1CC(O)(C)C)c1c(nc2N)cccc1)CC

InChI:

InChI=1/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3435 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.04638	SlogP: 3.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0850638	Sterimol/B1: 2.42411	Sterimol/B2: 4.50202	Sterimol/B3: 5.55762
Sterimol/B4: 5.94805	Sterimol/L: 15.3217

Surface and Volume Properties
Accessible surface: 540.981	Positive charged surface: 379.905	Negative charged surface: 158.266	Volume: 305.625
Hydrophobic surface: 354.281	Hydrophilic surface: 186.7

Pharmacophoric Properties
Hydrogen bond donors: 2	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.