MMsINC Database Search


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MMsINC code: MMs00067203

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C18H14N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-8,11,19H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5549 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.054	SlogP: 3.00657	Reactive groups: 0

Topological Properties
Globularity: 0.0159374	Sterimol/B1: 2.56503	Sterimol/B2: 2.70413	Sterimol/B3: 2.82156
Sterimol/B4: 6.73004	Sterimol/L: 16.5155

Surface and Volume Properties
Accessible surface: 522.6	Positive charged surface: 286.879	Negative charged surface: 231.001	Volume: 276.5
Hydrophobic surface: 402.559	Hydrophilic surface: 120.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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.