MMsINC Database Search


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MMsINC code: MMs00086665

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O3/c1-21-14-6-8-15(9-7-14)22-11-13(20)10-19-12-18-16-4-2-3-5-17(16)19/h2-9,12-13,20H,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7101 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.39115	SlogP: 2.7512	Reactive groups: 0

Topological Properties
Globularity: 0.0582658	Sterimol/B1: 2.18972	Sterimol/B2: 4.41517	Sterimol/B3: 5.01232
Sterimol/B4: 5.46369	Sterimol/L: 18.5503

Surface and Volume Properties
Accessible surface: 562.954	Positive charged surface: 374.762	Negative charged surface: 188.192	Volume: 290.25
Hydrophobic surface: 482.024	Hydrophilic surface: 80.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.