MMsINC Database Search


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

MMsINC code: MMs02716592

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)C)c1cnn(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19N3O/c1-17-9-8-12-19(15-17)25-23(27)21-16-24-26(20-13-6-3-7-14-20)22(21)18-10-4-2-5-11-18/h2-16H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.981 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.37788	SlogP: 5.10002	Reactive groups: 0

Topological Properties
Globularity: 0.0370139	Sterimol/B1: 2.53149	Sterimol/B2: 3.66523	Sterimol/B3: 3.94925
Sterimol/B4: 7.28548	Sterimol/L: 18.4278

Surface and Volume Properties
Accessible surface: 618.283	Positive charged surface: 361.512	Negative charged surface: 256.771	Volume: 351.875
Hydrophobic surface: 577.353	Hydrophilic surface: 40.93

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.