MMsINC Database Search


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MMsINC code: MMs00523690

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C1N2C(Cc3c(C2)cccc3)C(=O)N2C1Cc1c(C2)cccc1

InChI:

InChI=1/C20H18N2O2/c23-19-17-9-13-5-1-3-7-15(13)11-21(17)20(24)18-10-14-6-2-4-8-16(14)12-22(18)19/h1-8,17-18H,9-12H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.395 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -3.77608	SlogP: 2.43974	Reactive groups: 0

Topological Properties
Globularity: 0.108035	Sterimol/B1: 2.1992	Sterimol/B2: 3.54854	Sterimol/B3: 5.21418
Sterimol/B4: 5.21638	Sterimol/L: 16.4153

Surface and Volume Properties
Accessible surface: 529.579	Positive charged surface: 317.318	Negative charged surface: 212.261	Volume: 301.625
Hydrophobic surface: 451.21	Hydrophilic surface: 78.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.