MMsINC Database Search


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

MMsINC code: MMs02752589

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C23H20N2O2/c1-15-12-13-22(27-15)21-14-19(18-10-6-7-11-20(18)25-21)23(26)24-16(2)17-8-4-3-5-9-17/h3-14,16H,1-2H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6116 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -6.49068	SlogP: 5.38972	Reactive groups: 0

Topological Properties
Globularity: 0.0480846	Sterimol/B1: 2.18349	Sterimol/B2: 3.49942	Sterimol/B3: 3.70746
Sterimol/B4: 12.4389	Sterimol/L: 15.0654

Surface and Volume Properties
Accessible surface: 651.509	Positive charged surface: 360.865	Negative charged surface: 285.109	Volume: 356.125
Hydrophobic surface: 582.258	Hydrophilic surface: 69.251

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

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.