MMsINC Database Search


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MMsINC code: MMs02160402

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O=C1N(C(=O)C=C1)c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C18H14N2O2/c1-2-19-15-6-4-3-5-13(15)14-11-12(7-8-16(14)19)20-17(21)9-10-18(20)22/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2289 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.88075	SlogP: 3.5102	Reactive groups: 1

Topological Properties
Globularity: 0.0217011	Sterimol/B1: 2.05281	Sterimol/B2: 2.37068	Sterimol/B3: 3.43071
Sterimol/B4: 8.3318	Sterimol/L: 14.657

Surface and Volume Properties
Accessible surface: 508.099	Positive charged surface: 257.538	Negative charged surface: 238.909	Volume: 275.125
Hydrophobic surface: 407.864	Hydrophilic surface: 100.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.