MMsINC Database Search


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MMsINC code: MMs00503190

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

o1c2c(nc1-c1ccccc1C)cc(\N=C\c1ccccc1)cc2

InChI:

InChI=1/C21H16N2O/c1-15-7-5-6-10-18(15)21-23-19-13-17(11-12-20(19)24-21)22-14-16-8-3-2-4-9-16/h2-14H,1H3/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3307 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -7.09921	SlogP: 5.55382	Reactive groups: 0

Topological Properties
Globularity: 0.0204888	Sterimol/B1: 2.17196	Sterimol/B2: 2.83414	Sterimol/B3: 3.52567
Sterimol/B4: 6.47714	Sterimol/L: 19.9056

Surface and Volume Properties
Accessible surface: 598.695	Positive charged surface: 342.276	Negative charged surface: 256.418	Volume: 314
Hydrophobic surface: 555.133	Hydrophilic surface: 43.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.