MMsINC Database Search


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

MMsINC code: MMs02372928

Type: Neutral
Formula: C₂₅H₃₁N₂O₃+

SMILES:

O(C)c1ccc2c(c[n+]3c(-c4cc(OC)c(OC)cc4CC3)c2C)c1NCCCC

InChI:

InChI=1/C25H30N2O3/c1-6-7-11-26-24-20-15-27-12-10-17-13-22(29-4)23(30-5)14-19(17)25(27)16(2)18(20)8-9-21(24)28-3/h8-9,13-15H,6-7,10-12H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.771 kcal/mol

Physical Properties
Molecular Weight: 407.534 g/mol	logS: -5.60556	SlogP: 5.16299	Reactive groups: 0

Topological Properties
Globularity: 0.0608078	Sterimol/B1: 2.39251	Sterimol/B2: 3.15582	Sterimol/B3: 5.10789
Sterimol/B4: 8.49247	Sterimol/L: 19.3927

Surface and Volume Properties
Accessible surface: 719.838	Positive charged surface: 585.883	Negative charged surface: 122.15	Volume: 414.25
Hydrophobic surface: 633.783	Hydrophilic surface: 86.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.