MMsINC Database Search


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MMsINC code: MMs01062026

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O1c2c(C=C(c3[nH]c4cc(ccc4n3)C)C1=O)cc(cc2)C

InChI:

InChI=1/C18H14N2O2/c1-10-4-6-16-12(7-10)9-13(18(21)22-16)17-19-14-5-3-11(2)8-15(14)20-17/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)=72.0164 kcal/mol

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

Topological Properties
Globularity: 0.00568732	Sterimol/B1: 2.40094	Sterimol/B2: 2.53913	Sterimol/B3: 2.85413
Sterimol/B4: 6.13728	Sterimol/L: 17.5698

Surface and Volume Properties
Accessible surface: 528.981	Positive charged surface: 301.512	Negative charged surface: 227.468	Volume: 275.75
Hydrophobic surface: 442.093	Hydrophilic surface: 86.888

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.