MMsINC Database Search


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

MMsINC code: MMs02870614

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(CC(=O)N\N=C\c1ccc(cc1)C)c1ccc(cc1)CCCC

InChI:

InChI=1/C20H24N2O2/c1-3-4-5-17-10-12-19(13-11-17)24-15-20(23)22-21-14-18-8-6-16(2)7-9-18/h6-14H,3-5,15H2,1-2H3,(H,22,23)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6798 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -6.10847	SlogP: 3.86669	Reactive groups: 0

Topological Properties
Globularity: 0.0162448	Sterimol/B1: 2.1492	Sterimol/B2: 3.42251	Sterimol/B3: 4.71752
Sterimol/B4: 5.05994	Sterimol/L: 23.996

Surface and Volume Properties
Accessible surface: 674.004	Positive charged surface: 437.758	Negative charged surface: 236.246	Volume: 341
Hydrophobic surface: 555.075	Hydrophilic surface: 118.929

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.