MMsINC Database Search


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

MMsINC code: MMs00363536

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

o1c2cc(ccc2nc1-c1cc(\N=C\c2cccc(C)c2O)c(cc1)C)C

InChI:

InChI=1/C23H20N2O2/c1-14-7-10-19-21(11-14)27-23(25-19)17-9-8-15(2)20(12-17)24-13-18-6-4-5-16(3)22(18)26/h4-13,26H,1-3H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9574 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -7.0582	SlogP: 5.87626	Reactive groups: 0

Topological Properties
Globularity: 0.0319183	Sterimol/B1: 3.51802	Sterimol/B2: 3.83451	Sterimol/B3: 4.12277
Sterimol/B4: 7.17128	Sterimol/L: 19.3473

Surface and Volume Properties
Accessible surface: 657.672	Positive charged surface: 405.372	Negative charged surface: 252.3	Volume: 355.5
Hydrophobic surface: 583.91	Hydrophilic surface: 73.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.