MMsINC Database Search


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MMsINC code: MMs02029818

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1N(CCCO)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1)C)C

InChI:

InChI=1/C19H23N5O3/c1-13-11-23(14-7-4-3-5-8-14)18-20-16-15(24(18)12-13)17(26)22(9-6-10-25)19(27)21(16)2/h3-5,7-8,13,25H,6,9-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3834 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -3.59295	SlogP: 2.3317	Reactive groups: 0

Topological Properties
Globularity: 0.0318374	Sterimol/B1: 2.05854	Sterimol/B2: 2.68648	Sterimol/B3: 3.65892
Sterimol/B4: 9.77323	Sterimol/L: 18.0769

Surface and Volume Properties
Accessible surface: 623.099	Positive charged surface: 450.056	Negative charged surface: 173.043	Volume: 348.5
Hydrophobic surface: 462.746	Hydrophilic surface: 160.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.