MMsINC Database Search


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MMsINC code: MMs01208385

Type: Tautomer
Formula: C₁₉H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(CN3CCOCC3)c(O)cc1)cc(cc2)C

InChI:

InChI=1/C19H20N2O3/c1-13-2-5-18-16(10-13)20-19(24-18)14-3-4-17(22)15(11-14)12-21-6-8-23-9-7-21/h2-5,10-11,22H,6-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4305 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.97545	SlogP: 3.60742	Reactive groups: 0

Topological Properties
Globularity: 0.0467814	Sterimol/B1: 3.37249	Sterimol/B2: 3.79988	Sterimol/B3: 3.94845
Sterimol/B4: 5.89715	Sterimol/L: 18.1656

Surface and Volume Properties
Accessible surface: 589.842	Positive charged surface: 412.898	Negative charged surface: 176.944	Volume: 315
Hydrophobic surface: 493.46	Hydrophilic surface: 96.382

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

search links for this molecule:

Parent related molecule:

MMs01208384
COMGENEX-ZINC06776173