MMsINC Database Search


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MMsINC code: MMs02185973

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1/C(=N\c1ccc(O)cc1)/C)cccc2

InChI:

InChI=1/C18H16N2O3/c1-11(19-12-7-9-13(21)10-8-12)16-17(22)14-5-3-4-6-15(14)20(2)18(16)23/h3-10,21-22H,1-2H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4824 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.68826	SlogP: 3.4303	Reactive groups: 0

Topological Properties
Globularity: 0.0553062	Sterimol/B1: 2.21915	Sterimol/B2: 4.66908	Sterimol/B3: 4.71678
Sterimol/B4: 5.13402	Sterimol/L: 16.9803

Surface and Volume Properties
Accessible surface: 539.11	Positive charged surface: 330.677	Negative charged surface: 208.433	Volume: 291.125
Hydrophobic surface: 419.225	Hydrophilic surface: 119.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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.