MMsINC Database Search


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MMsINC code: MMs00389439

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1O)\C=C\C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C18H16N2O3/c1-20-17(19-14-6-4-3-5-13(14)18(20)22)10-8-12-7-9-15(21)16(11-12)23-2/h3-11,21H,1-2H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0713 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.04761	SlogP: 3.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0060423	Sterimol/B1: 2.12813	Sterimol/B2: 2.35555	Sterimol/B3: 2.51639
Sterimol/B4: 8.2231	Sterimol/L: 16.4833

Surface and Volume Properties
Accessible surface: 557.433	Positive charged surface: 366.315	Negative charged surface: 191.118	Volume: 293.5
Hydrophobic surface: 448.941	Hydrophilic surface: 108.492

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.