MMsINC Database Search


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MMsINC code: MMs02101454

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1cn(nc1-c1ccc(OC)cc1)CCO

InChI:

InChI=1/C19H20N2O3/c1-23-16-7-3-14(4-8-16)18-13-21(11-12-22)20-19(18)15-5-9-17(24-2)10-6-15/h3-10,13,22H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1799 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.43471	SlogP: 3.493	Reactive groups: 0

Topological Properties
Globularity: 0.0757335	Sterimol/B1: 2.21	Sterimol/B2: 2.648	Sterimol/B3: 3.84764
Sterimol/B4: 9.65172	Sterimol/L: 15.8202

Surface and Volume Properties
Accessible surface: 602.883	Positive charged surface: 441.72	Negative charged surface: 161.163	Volume: 320.75
Hydrophobic surface: 499.687	Hydrophilic surface: 103.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.