MMsINC Database Search


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MMsINC code: MMs03109838

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccccc1-c1ncnc(NCc2cc(ccc2)C)c1

InChI:

InChI=1/C19H19N3O/c1-14-6-5-7-15(10-14)12-20-19-11-17(21-13-22-19)16-8-3-4-9-18(16)23-2/h3-11,13H,12H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3263 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.08284	SlogP: 4.33912	Reactive groups: 0

Topological Properties
Globularity: 0.054308	Sterimol/B1: 2.30119	Sterimol/B2: 5.01826	Sterimol/B3: 5.6783
Sterimol/B4: 6.09135	Sterimol/L: 17.2045

Surface and Volume Properties
Accessible surface: 590.507	Positive charged surface: 397.579	Negative charged surface: 187.72	Volume: 311
Hydrophobic surface: 496.736	Hydrophilic surface: 93.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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.