MMsINC Database Search


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

MMsINC code: MMs01811700

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O1C(CN(CC1C)c1nc(nc2c1cccc2)-c1cccc(OC)c1O)C

InChI:

InChI=1/C21H23N3O3/c1-13-11-24(12-14(2)27-13)21-15-7-4-5-9-17(15)22-20(23-21)16-8-6-10-18(26-3)19(16)25/h4-10,13-14,25H,11-12H2,1-3H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.902 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.69308	SlogP: 3.6246	Reactive groups: 0

Topological Properties
Globularity: 0.111976	Sterimol/B1: 2.38997	Sterimol/B2: 3.00389	Sterimol/B3: 7.23141
Sterimol/B4: 9.55927	Sterimol/L: 16.2231

Surface and Volume Properties
Accessible surface: 645.069	Positive charged surface: 448.549	Negative charged surface: 186.251	Volume: 353.75
Hydrophobic surface: 522.571	Hydrophilic surface: 122.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.