MMsINC Database Search


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MMsINC code: MMs02626459

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(Cc1nc2c(cc1)cccc2)c1cc(ccc1)CC(=O)NOC

InChI:

InChI=1/C19H18N2O3/c1-23-21-19(22)12-14-5-4-7-17(11-14)24-13-16-10-9-15-6-2-3-8-18(15)20-16/h2-11H,12-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.907 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.40678	SlogP: 3.30027	Reactive groups: 0

Topological Properties
Globularity: 0.0212564	Sterimol/B1: 2.27656	Sterimol/B2: 2.40736	Sterimol/B3: 4.1775
Sterimol/B4: 7.91889	Sterimol/L: 20.0574

Surface and Volume Properties
Accessible surface: 609.518	Positive charged surface: 393.239	Negative charged surface: 210.828	Volume: 314.5
Hydrophobic surface: 517.402	Hydrophilic surface: 92.116

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.