MMsINC Database Search


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MMsINC code: MMs03966045

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C1N(Cc2ccccc2)C(C(C)=C1C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H22N2O/c1-14-15(2)22(25)24(13-17-9-5-4-6-10-17)21(14)20-16(3)23-19-12-8-7-11-18(19)20/h4-12,21,23H,13H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7153 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.48477	SlogP: 5.25812	Reactive groups: 0

Topological Properties
Globularity: 0.237102	Sterimol/B1: 2.54711	Sterimol/B2: 5.68539	Sterimol/B3: 5.72789
Sterimol/B4: 6.61865	Sterimol/L: 13.1847

Surface and Volume Properties
Accessible surface: 543.374	Positive charged surface: 335.151	Negative charged surface: 207.972	Volume: 335.5
Hydrophobic surface: 483.835	Hydrophilic surface: 59.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.