MMsINC Database Search


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

MMsINC code: MMs01005134

Type: Ionized
Formula: C₂₃H₂₆N₃O₃+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)CC(=O)c2cc3n(ccc3cc2)C(=O)C)ccc1

InChI:

InChI=1/C23H25N3O3/c1-17(27)26-9-8-18-6-7-19(14-22(18)26)23(28)16-24-10-12-25(13-11-24)20-4-3-5-21(15-20)29-2/h3-9,14-15H,10-13,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.204 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -4.06284	SlogP: 1.8978	Reactive groups: 0

Topological Properties
Globularity: 0.0654071	Sterimol/B1: 2.56522	Sterimol/B2: 4.02984	Sterimol/B3: 5.8217
Sterimol/B4: 7.03534	Sterimol/L: 20.5893

Surface and Volume Properties
Accessible surface: 692.707	Positive charged surface: 466.324	Negative charged surface: 220.738	Volume: 390.25
Hydrophobic surface: 571.471	Hydrophilic surface: 121.236

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

Parent related molecule:

MMs01005133
CHEMDIV-ZINC06737049