MMsINC Database Search


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MMsINC code: MMs03220126

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CCC)c1cc2c(-c3c(cc(OCCC)cc3)C2=NN)cc1

InChI:

InChI=1/C19H22N2O2/c1-3-9-22-13-5-7-15-16-8-6-14(23-10-4-2)12-18(16)19(21-20)17(15)11-13/h5-8,11-12H,3-4,9-10,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.816 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.57798	SlogP: 3.9557	Reactive groups: 0

Topological Properties
Globularity: 0.00811866	Sterimol/B1: 2.38294	Sterimol/B2: 2.41026	Sterimol/B3: 2.69455
Sterimol/B4: 7.29331	Sterimol/L: 21.1847

Surface and Volume Properties
Accessible surface: 605.874	Positive charged surface: 404.301	Negative charged surface: 191.025	Volume: 318.125
Hydrophobic surface: 464.36	Hydrophilic surface: 141.514

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.