MMsINC Database Search


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MMsINC code: MMs03523421

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

OC(=O)c1cc(ccc1\N=C\c1c2ncccc2ccc1)C

InChI:

InChI=1/C18H14N2O2/c1-12-7-8-16(15(10-12)18(21)22)20-11-14-5-2-4-13-6-3-9-19-17(13)14/h2-11H,1H3,(H,21,22)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9869 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.34148	SlogP: 3.99202	Reactive groups: 0

Topological Properties
Globularity: 0.0553876	Sterimol/B1: 2.67807	Sterimol/B2: 3.81773	Sterimol/B3: 4.22447
Sterimol/B4: 5.3955	Sterimol/L: 15.1412

Surface and Volume Properties
Accessible surface: 524.152	Positive charged surface: 329.137	Negative charged surface: 190.178	Volume: 281.125
Hydrophobic surface: 427.628	Hydrophilic surface: 96.524

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03523422
PUBCHEM-ZINC06070567