MMsINC Database Search


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MMsINC code: MMs00924030

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O(CCCNc1nc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C18H19N3O/c1-22-13-7-12-19-18-15-10-5-6-11-16(15)20-17(21-18)14-8-3-2-4-9-14/h2-6,8-11H,7,12-13H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0541 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.27221	SlogP: 3.7452	Reactive groups: 0

Topological Properties
Globularity: 0.0116225	Sterimol/B1: 2.37535	Sterimol/B2: 2.3757	Sterimol/B3: 5.87284
Sterimol/B4: 8.0526	Sterimol/L: 16.1319

Surface and Volume Properties
Accessible surface: 577.524	Positive charged surface: 380.57	Negative charged surface: 185.883	Volume: 299.5
Hydrophobic surface: 525.54	Hydrophilic surface: 51.984

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.