MMsINC Database Search


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

MMsINC code: MMs03241456

Type: Neutral
Formula: C₂₇H₂₃NO

SMILES:

OC(C(n1c2c(c3c1cccc3)cccc2)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C27H23NO/c1-19-15-17-21(18-16-19)27(29)26(20-9-3-2-4-10-20)28-24-13-7-5-11-22(24)23-12-6-8-14-25(23)28/h2-18,26-27,29H,1H3/t26-,27+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.72 kcal/mol

Physical Properties
Molecular Weight: 377.487 g/mol	logS: -7.22265	SlogP: 6.61692	Reactive groups: 0

Topological Properties
Globularity: 0.0760346	Sterimol/B1: 3.60237	Sterimol/B2: 3.72238	Sterimol/B3: 5.57923
Sterimol/B4: 6.84513	Sterimol/L: 15.5173

Surface and Volume Properties
Accessible surface: 610.552	Positive charged surface: 343.34	Negative charged surface: 255.974	Volume: 383.375
Hydrophobic surface: 588.289	Hydrophilic surface: 22.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.