MMsINC Database Search


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MMsINC code: MMs03780375

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

o1cc(nc1C)-c1cc(C)c(OCCCc2onc(c2)C)c(c1)C

InChI:

InChI=1/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2771 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.102	SlogP: 4.57485	Reactive groups: 0

Topological Properties
Globularity: 0.0209736	Sterimol/B1: 2.23962	Sterimol/B2: 2.36628	Sterimol/B3: 3.93508
Sterimol/B4: 7.23246	Sterimol/L: 21.1421

Surface and Volume Properties
Accessible surface: 629.498	Positive charged surface: 378.898	Negative charged surface: 250.601	Volume: 326.125
Hydrophobic surface: 566.34	Hydrophilic surface: 63.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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.