MMsINC Database Search


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

MMsINC code: MMs00995149

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1nc(c2cc(ccc2n1)C)-c1ccccc1)C

InChI:

InChI=1/C23H19N3O/c1-15-8-13-21-20(14-15)22(17-6-4-3-5-7-17)26-23(25-21)18-9-11-19(12-10-18)24-16(2)27/h3-14H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.995 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -7.89863	SlogP: 5.23062	Reactive groups: 0

Topological Properties
Globularity: 0.0175245	Sterimol/B1: 2.52663	Sterimol/B2: 3.24993	Sterimol/B3: 3.52637
Sterimol/B4: 8.70508	Sterimol/L: 17.9376

Surface and Volume Properties
Accessible surface: 642.888	Positive charged surface: 361.516	Negative charged surface: 267.602	Volume: 350.125
Hydrophobic surface: 560.459	Hydrophilic surface: 82.429

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.