MMsINC Database Search


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MMsINC code: MMs00477947

Type: Neutral
Formula: C₂₃H₁₆N₂O

SMILES:

O=C1Nc2cc(ccc2-c2nc(c3c(c12)cccc3)-c1ccccc1)C

InChI:

InChI=1/C23H16N2O/c1-14-11-12-18-19(13-14)24-23(26)20-16-9-5-6-10-17(16)21(25-22(18)20)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.747 kcal/mol

Physical Properties
Molecular Weight: 336.394 g/mol	logS: -7.59339	SlogP: 5.44292	Reactive groups: 0

Topological Properties
Globularity: 0.0225702	Sterimol/B1: 2.8138	Sterimol/B2: 3.06064	Sterimol/B3: 4.30135
Sterimol/B4: 7.85223	Sterimol/L: 15.3564

Surface and Volume Properties
Accessible surface: 561.048	Positive charged surface: 305.389	Negative charged surface: 238.527	Volume: 327.75
Hydrophobic surface: 487.357	Hydrophilic surface: 73.691

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.