MMsINC Database Search


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MMsINC code: MMs00548852

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O(C)c1ccc(\N=C\c2c3c(n(Cc4ccccc4)c2C)cccc3)cc1

InChI:

InChI=1/C24H22N2O/c1-18-23(16-25-20-12-14-21(27-2)15-13-20)22-10-6-7-11-24(22)26(18)17-19-8-4-3-5-9-19/h3-16H,17H2,1-2H3/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4768 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -5.6252	SlogP: 6.02362	Reactive groups: 0

Topological Properties
Globularity: 0.0635396	Sterimol/B1: 2.24935	Sterimol/B2: 3.82217	Sterimol/B3: 5.74618
Sterimol/B4: 7.97739	Sterimol/L: 18.2085

Surface and Volume Properties
Accessible surface: 644.345	Positive charged surface: 387.502	Negative charged surface: 251.028	Volume: 368.25
Hydrophobic surface: 606.098	Hydrophilic surface: 38.247

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.