MMsINC Database Search


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

MMsINC code: MMs00996842

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)ccc1OC

InChI:

InChI=1/C23H21N3O2/c1-15-7-6-8-16(13-15)22-25-19-10-5-4-9-18(19)23(26-22)24-17-11-12-20(27-2)21(14-17)28-3/h4-14H,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.784 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.32634	SlogP: 5.36602	Reactive groups: 0

Topological Properties
Globularity: 0.0571415	Sterimol/B1: 3.31309	Sterimol/B2: 3.39202	Sterimol/B3: 4.19106
Sterimol/B4: 10.4564	Sterimol/L: 15.9878

Surface and Volume Properties
Accessible surface: 646.509	Positive charged surface: 426.175	Negative charged surface: 210.08	Volume: 365.25
Hydrophobic surface: 586.173	Hydrophilic surface: 60.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.