MMsINC Database Search


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MMsINC code: MMs00346917

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O1c2c(C=C(c3[nH]c4cc(C)c(cc4n3)C)C1=O)cccc2

InChI:

InChI=1/C18H14N2O2/c1-10-7-14-15(8-11(10)2)20-17(19-14)13-9-12-5-3-4-6-16(12)22-18(13)21/h3-9H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5779 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -5.74785	SlogP: 3.63934	Reactive groups: 0

Topological Properties
Globularity: 0.00570944	Sterimol/B1: 2.35732	Sterimol/B2: 2.51581	Sterimol/B3: 3.31949
Sterimol/B4: 5.26132	Sterimol/L: 17.0692

Surface and Volume Properties
Accessible surface: 525.6	Positive charged surface: 291.879	Negative charged surface: 233.721	Volume: 274.875
Hydrophobic surface: 439.642	Hydrophilic surface: 85.958

Pharmacophoric Properties
Hydrogen bond donors: 2	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.