MMsINC Database Search


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

MMsINC code: MMs02582427

Type: Neutral
Formula: C₂₆H₂₆N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(CN(Cc3ccccc3)C)C2=O)cc1

InChI:

InChI=1/C26H26N2O2/c1-19-24(17-28(2)16-20-9-5-3-6-10-20)26(29)23-15-22(13-14-25(23)27-19)30-18-21-11-7-4-8-12-21/h3-15H,16-18H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.007 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -5.70748	SlogP: 5.8126	Reactive groups: 1

Topological Properties
Globularity: 0.0524818	Sterimol/B1: 2.28246	Sterimol/B2: 3.77741	Sterimol/B3: 4.20776
Sterimol/B4: 8.99295	Sterimol/L: 20.3277

Surface and Volume Properties
Accessible surface: 705.908	Positive charged surface: 433.29	Negative charged surface: 272.619	Volume: 405.125
Hydrophobic surface: 647.421	Hydrophilic surface: 58.487

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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02582428
OTAVA-ZINC03970572