MMsINC Database Search


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

MMsINC code: MMs02259850

Type: Ionized
Formula: C₁₉H₂₄N₂O₂+2

SMILES:

O=C(C([NH3+])CCCC([NH3+])C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c20-16(18(22)14-8-3-1-4-9-14)12-7-13-17(21)19(23)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13,20-21H2/p+2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4097 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.72829	SlogP: 1.1435	Reactive groups: 0

Topological Properties
Globularity: 0.169994	Sterimol/B1: 2.653	Sterimol/B2: 2.94723	Sterimol/B3: 5.89368
Sterimol/B4: 5.91128	Sterimol/L: 15.9314

Surface and Volume Properties
Accessible surface: 609.361	Positive charged surface: 389.664	Negative charged surface: 219.697	Volume: 327
Hydrophobic surface: 436.521	Hydrophilic surface: 172.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

Parent related molecule:

MMs02259849
NCID-ZINC01608375