MMsINC Database Search


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

MMsINC code: MMs00868088

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O(CC)c1ccccc1Nc1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O/c1-3-27-21-11-7-6-10-20(21)25-23-18-8-4-5-9-19(18)24-22(26-23)17-14-12-16(2)13-15-17/h4-15H,3H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.287 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -7.60317	SlogP: 5.74752	Reactive groups: 0

Topological Properties
Globularity: 0.0376528	Sterimol/B1: 2.37131	Sterimol/B2: 4.61893	Sterimol/B3: 5.41636
Sterimol/B4: 8.61922	Sterimol/L: 17.4014

Surface and Volume Properties
Accessible surface: 635.19	Positive charged surface: 384.199	Negative charged surface: 241.271	Volume: 357.125
Hydrophobic surface: 570.602	Hydrophilic surface: 64.588

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.