MMsINC Database Search


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MMsINC code: MMs01978084

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

O=C(Nc1c2c3c(CCc3ccc2)cc1)c1ccc(cc1)C#N

InChI:

InChI=1/C20H14N2O/c21-12-13-4-6-16(7-5-13)20(23)22-18-11-10-15-9-8-14-2-1-3-17(18)19(14)15/h1-7,10-11H,8-9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.867 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -6.42948	SlogP: 4.06232	Reactive groups: 0

Topological Properties
Globularity: 0.0133257	Sterimol/B1: 2.2853	Sterimol/B2: 2.54551	Sterimol/B3: 2.89731
Sterimol/B4: 7.43564	Sterimol/L: 17.6058

Surface and Volume Properties
Accessible surface: 540.877	Positive charged surface: 286.547	Negative charged surface: 243.259	Volume: 292.25
Hydrophobic surface: 431.68	Hydrophilic surface: 109.197

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.