MMsINC Database Search


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MMsINC code: MMs03261557

Type: Neutral
Formula: C₂₈H₂₂N₂O

SMILES:

ON(c1c2nc(cc(c2ccc1)-c1ccccc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C28H22N2O/c1-20-15-17-23(18-16-20)30(31)27-14-8-13-24-25(21-9-4-2-5-10-21)19-26(29-28(24)27)22-11-6-3-7-12-22/h2-19,31H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.227 kcal/mol

Physical Properties
Molecular Weight: 402.497 g/mol	logS: -8.69261	SlogP: 7.40452	Reactive groups: 0

Topological Properties
Globularity: 0.122373	Sterimol/B1: 2.49288	Sterimol/B2: 4.66422	Sterimol/B3: 6.93907
Sterimol/B4: 9.36242	Sterimol/L: 17.2242

Surface and Volume Properties
Accessible surface: 693.096	Positive charged surface: 374.041	Negative charged surface: 307.212	Volume: 406.5
Hydrophobic surface: 642.768	Hydrophilic surface: 50.328

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: 0

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Ions/Tautomers related molecules: no related molecules available.