MMsINC Database Search


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

PUBCHEM-ZINC06380088

MMsINC code: MMs03693633

Type: Ionized
Formula: C₂₅H₃₁N₂O₄+

SMILES:

Oc1cc(ccc1)C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C25H30N2O4/c1-5-26(6-2)12-13-27-22(18-8-7-9-19(28)15-18)21(24(30)25(27)31)23(29)20-14-16(3)10-11-17(20)4/h7-11,14-15,21-22,28H,5-6,12-13H2,1-4H3/p+1/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5357 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.533 g/mol	logS: -4.87475	SlogP: 1.98074	Reactive groups: 0

Topological Properties
Globularity: 0.190962	Sterimol/B1: 2.78196	Sterimol/B2: 3.71214	Sterimol/B3: 7.01918
Sterimol/B4: 8.2904	Sterimol/L: 16.1857

Surface and Volume Properties
Accessible surface: 690.955	Positive charged surface: 452.271	Negative charged surface: 238.685	Volume: 433.375
Hydrophobic surface: 494.329	Hydrophilic surface: 196.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs03693626
PUBCHEM-ZINC06380088