MMsINC Database Search


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

MMsINC code: MMs00740009

Type: Neutral
Formula: C₂₉H₂₂N₂O

SMILES:

O(c1ccc(cc1)-c1ccccc1)c1nc(cc(n1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C29H22N2O/c1-21-12-14-25(15-13-21)28-20-27(24-10-6-3-7-11-24)30-29(31-28)32-26-18-16-23(17-19-26)22-8-4-2-5-9-22/h2-20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.57 kcal/mol

Physical Properties
Molecular Weight: 414.508 g/mol	logS: -10.3629	SlogP: 7.57832	Reactive groups: 0

Topological Properties
Globularity: 0.032666	Sterimol/B1: 3.25539	Sterimol/B2: 3.55529	Sterimol/B3: 3.77871
Sterimol/B4: 9.04948	Sterimol/L: 21.4347

Surface and Volume Properties
Accessible surface: 741.609	Positive charged surface: 373.393	Negative charged surface: 347.315	Volume: 420.875
Hydrophobic surface: 708.989	Hydrophilic surface: 32.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.