MMsINC Database Search


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MMsINC code: MMs00689738

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)CC(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.777 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -6.38749	SlogP: 5.51554	Reactive groups: 0

Topological Properties
Globularity: 0.0928837	Sterimol/B1: 3.96065	Sterimol/B2: 4.32512	Sterimol/B3: 4.48289
Sterimol/B4: 6.70324	Sterimol/L: 17.4432

Surface and Volume Properties
Accessible surface: 632.538	Positive charged surface: 375.18	Negative charged surface: 257.358	Volume: 360.125
Hydrophobic surface: 589.726	Hydrophilic surface: 42.812

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.