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MMsINC code: MMs01845461

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O(CCCn1c2nc3c(nc2c(C(=O)NCCCC)c1N)cccc3)C

InChI:

InChI=1/C19H25N5O2/c1-3-4-10-21-19(25)15-16-18(24(17(15)20)11-7-12-26-2)23-14-9-6-5-8-13(14)22-16/h5-6,8-9H,3-4,7,10-12,20H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2244 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -4.11329	SlogP: 2.9995	Reactive groups: 0

Topological Properties
Globularity: 0.0839477	Sterimol/B1: 2.39604	Sterimol/B2: 4.68872	Sterimol/B3: 5.91121
Sterimol/B4: 9.76934	Sterimol/L: 17.8826

Surface and Volume Properties
Accessible surface: 681.967	Positive charged surface: 497.749	Negative charged surface: 184.218	Volume: 353.375
Hydrophobic surface: 521.191	Hydrophilic surface: 160.776

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.