MMsINC Database Search


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MMsINC code: MMs00296556

Type: Neutral
Formula: C₂₀H₂₇N₅O

SMILES:

O(CCCC)c1ccc(cc1)\C=N\Nc1ncnc(N2CCCCC2)c1

InChI:

InChI=1/C20H27N5O/c1-2-3-13-26-18-9-7-17(8-10-18)15-23-24-19-14-20(22-16-21-19)25-11-5-4-6-12-25/h7-10,14-16H,2-6,11-13H2,1H3,(H,21,22,24)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8752 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -4.30843	SlogP: 4.0918	Reactive groups: 0

Topological Properties
Globularity: 0.00984764	Sterimol/B1: 2.62663	Sterimol/B2: 2.92676	Sterimol/B3: 3.24622
Sterimol/B4: 7.25279	Sterimol/L: 23.3777

Surface and Volume Properties
Accessible surface: 693.828	Positive charged surface: 528.243	Negative charged surface: 165.584	Volume: 364.625
Hydrophobic surface: 544.773	Hydrophilic surface: 149.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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.