MMsINC Database Search


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

MMsINC code: MMs00542501

Type: Neutral
Formula: C₂₈H₂₃NO

SMILES:

O1C(c2c(NC1\C=C\c1ccccc1)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H23NO/c1-4-12-22(13-5-1)20-21-27-29-26-19-11-10-18-25(26)28(30-27,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-21,27,29H/b21-20+/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.455 kcal/mol

Physical Properties
Molecular Weight: 389.498 g/mol	logS: -7.13663	SlogP: 6.7716	Reactive groups: 0

Topological Properties
Globularity: 0.257408	Sterimol/B1: 3.8106	Sterimol/B2: 5.18917	Sterimol/B3: 6.39475
Sterimol/B4: 7.12979	Sterimol/L: 16.3684

Surface and Volume Properties
Accessible surface: 677.912	Positive charged surface: 373.209	Negative charged surface: 304.703	Volume: 398.5
Hydrophobic surface: 652.623	Hydrophilic surface: 25.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.