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MMsINC code: MMs01133235

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O=C(N(CCCC)CCC(=O)NCc1ncccc1)c1ncc(nc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6299 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -1.13642	SlogP: 2.39522	Reactive groups: 0

Topological Properties
Globularity: 0.0571717	Sterimol/B1: 2.96985	Sterimol/B2: 3.2999	Sterimol/B3: 4.0191
Sterimol/B4: 9.83986	Sterimol/L: 18.0695

Surface and Volume Properties
Accessible surface: 667.638	Positive charged surface: 487.96	Negative charged surface: 179.678	Volume: 354.875
Hydrophobic surface: 538.579	Hydrophilic surface: 129.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.