MMsINC Database Search


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MMsINC code: MMs00591342

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(Nc2cc(nc3c2cc(cc3)C(OC)=O)C)ccc1

InChI:

InChI=1/C19H18N2O3/c1-12-9-18(21-14-5-4-6-15(11-14)23-2)16-10-13(19(22)24-3)7-8-17(16)20-12/h4-11H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.302 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.33924	SlogP: 4.08202	Reactive groups: 0

Topological Properties
Globularity: 0.0390809	Sterimol/B1: 2.33639	Sterimol/B2: 2.78969	Sterimol/B3: 3.95072
Sterimol/B4: 8.61518	Sterimol/L: 17.7006

Surface and Volume Properties
Accessible surface: 586.001	Positive charged surface: 398.204	Negative charged surface: 182.575	Volume: 313
Hydrophobic surface: 508.538	Hydrophilic surface: 77.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.