MMsINC Database Search


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MMsINC code: MMs03341358

Type: Neutral
Formula: C₂₈H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1c3c(ccc1)cccc3)cc(\N=C\c1c3c(ccc1O)cccc3)cc2

InChI:

InChI=1/C28H18N2O2/c31-26-14-12-19-7-2-4-10-22(19)24(26)17-29-20-13-15-27-25(16-20)30-28(32-27)23-11-5-8-18-6-1-3-9-21(18)23/h1-17,31H/b29-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.134 kcal/mol

Physical Properties
Molecular Weight: 414.464 g/mol	logS: -10.0191	SlogP: 7.2574	Reactive groups: 0

Topological Properties
Globularity: 0.0482451	Sterimol/B1: 2.63105	Sterimol/B2: 3.09416	Sterimol/B3: 5.55187
Sterimol/B4: 5.88619	Sterimol/L: 21.4504

Surface and Volume Properties
Accessible surface: 701.292	Positive charged surface: 369.96	Negative charged surface: 310.333	Volume: 397.875
Hydrophobic surface: 617.05	Hydrophilic surface: 84.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.