MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03381328

Type: Neutral
Formula: C₂₇H₂₃NO₂

SMILES:

Oc1ccccc1\C=N\C(C(O)(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H23NO2/c29-25-19-11-10-14-22(25)20-28-26(21-12-4-1-5-13-21)27(30,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-20,26,29-30H/b28-20+/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.17 kcal/mol

Physical Properties
Molecular Weight: 393.486 g/mol	logS: -6.22497	SlogP: 5.8955	Reactive groups: 0

Topological Properties
Globularity: 0.191914	Sterimol/B1: 2.41656	Sterimol/B2: 3.59431	Sterimol/B3: 4.40253
Sterimol/B4: 10.742	Sterimol/L: 16.0922

Surface and Volume Properties
Accessible surface: 651.585	Positive charged surface: 373.604	Negative charged surface: 277.98	Volume: 397
Hydrophobic surface: 605.908	Hydrophilic surface: 45.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.