MMsINC Database Search


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

MMsINC code: MMs03052232

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(-n2nc(c3CCNc23)Cc2cc(OC)ccc2)cc1

InChI:

InChI=1/C26H25N3O2/c1-30-23-9-5-8-20(16-23)17-25-24-14-15-27-26(24)29(28-25)21-10-12-22(13-11-21)31-18-19-6-3-2-4-7-19/h2-13,16,27H,14-15,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.456 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -5.65489	SlogP: 5.28504	Reactive groups: 0

Topological Properties
Globularity: 0.0611977	Sterimol/B1: 2.25017	Sterimol/B2: 3.40945	Sterimol/B3: 6.6858
Sterimol/B4: 8.10284	Sterimol/L: 21.9568

Surface and Volume Properties
Accessible surface: 748.305	Positive charged surface: 493.202	Negative charged surface: 255.103	Volume: 411.75
Hydrophobic surface: 684.346	Hydrophilic surface: 63.959

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.