MMsINC Database Search


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MMsINC code: MMs02632452

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

O=C(c1ccccc1\N=C\c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C22H16N2O/c25-22(16-8-2-1-3-9-16)19-11-5-7-13-21(19)24-15-17-14-23-20-12-6-4-10-18(17)20/h1-15,23H/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4758 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -5.67233	SlogP: 5.1495	Reactive groups: 0

Topological Properties
Globularity: 0.256112	Sterimol/B1: 2.65761	Sterimol/B2: 3.12755	Sterimol/B3: 6.15534
Sterimol/B4: 9.24636	Sterimol/L: 14.3644

Surface and Volume Properties
Accessible surface: 573.913	Positive charged surface: 308.054	Negative charged surface: 261.147	Volume: 325.375
Hydrophobic surface: 492.154	Hydrophilic surface: 81.759

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: 1

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Ions/Tautomers related molecules: no related molecules available.