MMsINC Database Search


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

MMsINC code: MMs02271890

Type: Neutral
Formula: C₂₆H₃₁N₂O₃+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)COC(=O)CCCCCC)c3C)C

InChI:

InChI=1/C26H30N2O3/c1-5-6-7-8-9-24(29)31-16-28-13-12-20-18(3)26-25(17(2)22(20)15-28)21-14-19(30-4)10-11-23(21)27-26/h10-15H,5-9,16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8982 kcal/mol

Physical Properties
Molecular Weight: 419.545 g/mol	logS: -7.07927	SlogP: 6.12474	Reactive groups: 1

Topological Properties
Globularity: 0.026551	Sterimol/B1: 2.87658	Sterimol/B2: 4.41607	Sterimol/B3: 4.88081
Sterimol/B4: 7.73338	Sterimol/L: 23.6723

Surface and Volume Properties
Accessible surface: 758.165	Positive charged surface: 544.241	Negative charged surface: 195.218	Volume: 426
Hydrophobic surface: 639.916	Hydrophilic surface: 118.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.