MMsINC Database Search


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MMsINC code: MMs00404595

Type: Neutral
Formula: C₂₀H₂₇N₅O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1nc(nc(N2CCCC2)c1)C

InChI:

InChI=1/C20H27N5O/c1-16-21-19(24-9-5-6-10-24)15-20(22-16)25-13-11-23(12-14-25)17-7-3-4-8-18(17)26-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.57 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -3.23072	SlogP: 2.72042	Reactive groups: 0

Topological Properties
Globularity: 0.088246	Sterimol/B1: 2.0341	Sterimol/B2: 4.42132	Sterimol/B3: 5.16591
Sterimol/B4: 8.17286	Sterimol/L: 18.4248

Surface and Volume Properties
Accessible surface: 650.802	Positive charged surface: 518.157	Negative charged surface: 132.646	Volume: 358.25
Hydrophobic surface: 579.986	Hydrophilic surface: 70.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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.