MMsINC Database Search


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

MMsINC code: MMs03030067

Type: Neutral
Formula: C₂₀H₂₆N₃O₃+

SMILES:

O=C(N(CC[N+](CC)(CC)C)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H26N3O3/c1-4-23(3,5-2)16-15-21(18-9-7-6-8-10-18)20(24)17-11-13-19(14-12-17)22(25)26/h6-14H,4-5,15-16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=264.982 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.46104	SlogP: 3.728	Reactive groups: 0

Topological Properties
Globularity: 0.0749338	Sterimol/B1: 2.90906	Sterimol/B2: 3.83017	Sterimol/B3: 4.56207
Sterimol/B4: 8.45886	Sterimol/L: 15.401

Surface and Volume Properties
Accessible surface: 573.382	Positive charged surface: 322.793	Negative charged surface: 250.589	Volume: 346.75
Hydrophobic surface: 408.117	Hydrophilic surface: 165.265

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