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MMsINC code: MMs01815511

Type: Neutral
Formula: C₂₀H₂₇N₅O

SMILES:

O=C(NCC(C)C)c1c2nc3c(nc2n(CCCCC)c1N)cccc3

InChI:

InChI=1/C20H27N5O/c1-4-5-8-11-25-18(21)16(20(26)22-12-13(2)3)17-19(25)24-15-10-7-6-9-14(15)23-17/h6-7,9-10,13H,4-5,8,11-12,21H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9139 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -5.01485	SlogP: 4.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0874616	Sterimol/B1: 2.23264	Sterimol/B2: 2.57512	Sterimol/B3: 5.1494
Sterimol/B4: 11.7609	Sterimol/L: 16.8992

Surface and Volume Properties
Accessible surface: 676.141	Positive charged surface: 462.436	Negative charged surface: 213.704	Volume: 362
Hydrophobic surface: 493.736	Hydrophilic surface: 182.405

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.