MMsINC Database Search


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

MMsINC code: MMs00966490

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)cc1OC

InChI:

InChI=1/C23H23N3O4/c1-14-9-10-20(24-13-14)26-22(16-7-5-6-8-17(16)23(26)27)25-15-11-18(28-2)21(30-4)19(12-15)29-3/h5-13,22,25H,1-4H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.459 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.20754	SlogP: 4.28242	Reactive groups: 0

Topological Properties
Globularity: 0.271154	Sterimol/B1: 2.22209	Sterimol/B2: 4.96447	Sterimol/B3: 6.2067
Sterimol/B4: 11.2325	Sterimol/L: 15.7064

Surface and Volume Properties
Accessible surface: 674.293	Positive charged surface: 496.021	Negative charged surface: 178.272	Volume: 386.5
Hydrophobic surface: 586.78	Hydrophilic surface: 87.513

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

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.