MMsINC Database Search


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

MMsINC code: MMs01937379

Type: Neutral
Formula: C₂₇H₂₁N₃O₂

SMILES:

O(CCn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3)c1c2c(ccc1)cccc2

InChI:

InChI=1/C27H21N3O2/c1-31-19-13-14-24-21(17-19)26-27(29-23-11-5-4-10-22(23)28-26)30(24)15-16-32-25-12-6-8-18-7-2-3-9-20(18)25/h2-14,17H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.373 kcal/mol

Physical Properties
Molecular Weight: 419.484 g/mol	logS: -8.16607	SlogP: 6.2449	Reactive groups: 0

Topological Properties
Globularity: 0.0865867	Sterimol/B1: 2.15181	Sterimol/B2: 4.68693	Sterimol/B3: 4.79901
Sterimol/B4: 13.5534	Sterimol/L: 17.363

Surface and Volume Properties
Accessible surface: 728.102	Positive charged surface: 437.563	Negative charged surface: 273.671	Volume: 404.5
Hydrophobic surface: 675.194	Hydrophilic surface: 52.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.