MMsINC Database Search


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MMsINC code: MMs01724881

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

o1c(c(nc1N(CCO)CCO)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6796 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.11384	SlogP: 2.7996	Reactive groups: 0

Topological Properties
Globularity: 0.132368	Sterimol/B1: 2.59421	Sterimol/B2: 4.12054	Sterimol/B3: 4.40489
Sterimol/B4: 8.90574	Sterimol/L: 12.8934

Surface and Volume Properties
Accessible surface: 590.226	Positive charged surface: 420.956	Negative charged surface: 169.27	Volume: 322.625
Hydrophobic surface: 479.553	Hydrophilic surface: 110.673

Pharmacophoric Properties
Hydrogen bond donors: 2	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.