MMsINC Database Search


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

MMsINC code: MMs00884474

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O1c2c(OC1)cc1N(C=C3C(=NN=C3c3ccc(cc3)CC)c1c2)Cc1ccccc1

InChI:

InChI=1/C26H21N3O2/c1-2-17-8-10-19(11-9-17)25-21-15-29(14-18-6-4-3-5-7-18)22-13-24-23(30-16-31-24)12-20(22)26(21)28-27-25/h3-13,15H,2,14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.076 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -7.30989	SlogP: 5.35517	Reactive groups: 0

Topological Properties
Globularity: 0.0458361	Sterimol/B1: 2.76328	Sterimol/B2: 4.55466	Sterimol/B3: 5.93297
Sterimol/B4: 5.99051	Sterimol/L: 18.9236

Surface and Volume Properties
Accessible surface: 664.294	Positive charged surface: 395.774	Negative charged surface: 268.52	Volume: 392.125
Hydrophobic surface: 519.216	Hydrophilic surface: 145.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.