MMsINC Database Search


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MMsINC code: MMs03109833

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1cc(ccc1)-c1cncnc1NCc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2857 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.11404	SlogP: 4.33912	Reactive groups: 0

Topological Properties
Globularity: 0.144233	Sterimol/B1: 2.25543	Sterimol/B2: 3.14586	Sterimol/B3: 5.97518
Sterimol/B4: 9.26942	Sterimol/L: 13.8838

Surface and Volume Properties
Accessible surface: 584.027	Positive charged surface: 406.737	Negative charged surface: 173.414	Volume: 310.625
Hydrophobic surface: 502.162	Hydrophilic surface: 81.865

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.