MMsINC Database Search


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

MMsINC code: MMs00818598

Type: Ionized
Formula: C₂₃H₃₂N₄O₂+2

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)C2CC[NH+](CC2)CCc2ccccc2)cc1

InChI:

InChI=1/C23H30N4O2/c28-27(29)23-8-6-21(7-9-23)25-16-18-26(19-17-25)22-11-14-24(15-12-22)13-10-20-4-2-1-3-5-20/h1-9,22H,10-19H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.148 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -4.38011	SlogP: 0.58967	Reactive groups: 0

Topological Properties
Globularity: 0.0467021	Sterimol/B1: 3.62032	Sterimol/B2: 3.85801	Sterimol/B3: 4.27957
Sterimol/B4: 5.18065	Sterimol/L: 23.5678

Surface and Volume Properties
Accessible surface: 703.766	Positive charged surface: 472.74	Negative charged surface: 231.026	Volume: 406.75
Hydrophobic surface: 573.044	Hydrophilic surface: 130.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00818597
CHEMBRIDGE-ZINC04981305