MMsINC Database Search


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MMsINC code: MMs01874953

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)\C=C/1\CCN2C\1=Nc1c(cccc1)C2=O

InChI:

InChI=1/C18H14N2O2/c21-14-7-5-12(6-8-14)11-13-9-10-20-17(13)19-16-4-2-1-3-15(16)18(20)22/h1-8,11,21H,9-10H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0833 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.03758	SlogP: 3.3653	Reactive groups: 0

Topological Properties
Globularity: 0.0237404	Sterimol/B1: 2.65951	Sterimol/B2: 3.0148	Sterimol/B3: 3.83965
Sterimol/B4: 5.18484	Sterimol/L: 17.0587

Surface and Volume Properties
Accessible surface: 527.536	Positive charged surface: 311.324	Negative charged surface: 216.212	Volume: 276.375
Hydrophobic surface: 417.916	Hydrophilic surface: 109.62

Pharmacophoric Properties
Hydrogen bond donors: 1	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.