MMsINC Database Search


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

MMsINC code: MMs03280309

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O(C(n1nnc2c1cccc2)(CC(OC)c1ccccc1)CC)c1ccccc1

InChI:

InChI=1/C24H25N3O2/c1-3-24(29-20-14-8-5-9-15-20,18-23(28-2)19-12-6-4-7-13-19)27-22-17-11-10-16-21(22)25-26-27/h4-17,23H,3,18H2,1-2H3/t23-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.573 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -5.59264	SlogP: 5.7579	Reactive groups: 0

Topological Properties
Globularity: 0.39011	Sterimol/B1: 2.4049	Sterimol/B2: 5.86406	Sterimol/B3: 7.05199
Sterimol/B4: 7.88185	Sterimol/L: 13.9556

Surface and Volume Properties
Accessible surface: 632.991	Positive charged surface: 375.225	Negative charged surface: 257.767	Volume: 385.625
Hydrophobic surface: 575.814	Hydrophilic surface: 57.177

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.