MMsINC Database Search


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

MMsINC code: MMs00289689

Type: Neutral
Formula: C₂₇H₂₀N₂O

SMILES:

O(c1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H20N2O/c1-4-10-20(11-5-1)25-26(29-27(28-25)22-12-6-2-7-13-22)21-16-18-24(19-17-21)30-23-14-8-3-9-15-23/h1-19H,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.873 kcal/mol

Physical Properties
Molecular Weight: 388.47 g/mol	logS: -9.24783	SlogP: 7.203	Reactive groups: 0

Topological Properties
Globularity: 0.0387417	Sterimol/B1: 2.53563	Sterimol/B2: 3.13262	Sterimol/B3: 3.47599
Sterimol/B4: 11.8581	Sterimol/L: 18.9664

Surface and Volume Properties
Accessible surface: 686.745	Positive charged surface: 383.647	Negative charged surface: 303.098	Volume: 391.5
Hydrophobic surface: 667.086	Hydrophilic surface: 19.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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.