MMsINC Database Search


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

MMsINC code: MMs01561642

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

o1c2c(nc1/C(=C\c1ccc(N(C)C)cc1)/C(=O)c1cccnc1)cccc2

InChI:

InChI=1/C23H19N3O2/c1-26(2)18-11-9-16(10-12-18)14-19(22(27)17-6-5-13-24-15-17)23-25-20-7-3-4-8-21(20)28-23/h3-15H,1-2H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.606 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -4.8721	SlogP: 4.7123	Reactive groups: 1

Topological Properties
Globularity: 0.09399	Sterimol/B1: 3.62243	Sterimol/B2: 4.28043	Sterimol/B3: 5.58157
Sterimol/B4: 6.65925	Sterimol/L: 16.7927

Surface and Volume Properties
Accessible surface: 634.546	Positive charged surface: 414.206	Negative charged surface: 220.339	Volume: 360.375
Hydrophobic surface: 568.666	Hydrophilic surface: 65.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.