MMsINC Database Search


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MMsINC code: MMs01817385

Type: Neutral
Formula: C₁₉H₂₅N₅O₃

SMILES:

O(CCCNC(=O)c1c2nc3c(nc2n(CCCOC)c1N)cccc3)C

InChI:

InChI=1/C19H25N5O3/c1-26-11-5-9-21-19(25)15-16-18(24(17(15)20)10-6-12-27-2)23-14-8-4-3-7-13(14)22-16/h3-4,7-8H,5-6,9-12,20H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.931 kcal/mol

Physical Properties
Molecular Weight: 371.441 g/mol	logS: -3.4135	SlogP: 2.2359	Reactive groups: 0

Topological Properties
Globularity: 0.069146	Sterimol/B1: 2.70538	Sterimol/B2: 5.11205	Sterimol/B3: 5.65537
Sterimol/B4: 9.52918	Sterimol/L: 18.5875

Surface and Volume Properties
Accessible surface: 697.789	Positive charged surface: 534.188	Negative charged surface: 163.601	Volume: 360.625
Hydrophobic surface: 553.534	Hydrophilic surface: 144.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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.