MMsINC Database Search


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

MMsINC code: MMs03262270

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1c(cccc1C)C(n1nnc2c1cccc2)C(O)c1ccc(cc1)C

InChI:

InChI=1/C23H23N3O2/c1-15-11-13-17(14-12-15)22(27)21(18-8-6-7-16(2)23(18)28-3)26-20-10-5-4-9-19(20)24-25-26/h4-14,21-22,27H,1-3H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.099 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.0687	SlogP: 4.57074	Reactive groups: 0

Topological Properties
Globularity: 0.228917	Sterimol/B1: 3.11911	Sterimol/B2: 4.01831	Sterimol/B3: 5.39797
Sterimol/B4: 8.10544	Sterimol/L: 15.5558

Surface and Volume Properties
Accessible surface: 617.102	Positive charged surface: 364.53	Negative charged surface: 252.572	Volume: 371.75
Hydrophobic surface: 541.779	Hydrophilic surface: 75.323

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